Molecule:100932: Difference between revisions
From ChemWiki
molecule
(auto-generated) |
(auto-generated) |
||
| Line 12: | Line 12: | ||
|moleculeKey=MSSQDESMUMSQEN-UHFFFAOYSA-N | |moleculeKey=MSSQDESMUMSQEN-UHFFFAOYSA-N | ||
|molOrRxn= | |molOrRxn= | ||
-INDIGO-05222412142D | |||
0 0 0 0 0 0 0 0 0 | 0 0 0 0 0 0 0 0 0 0 0 V3000 | ||
M V30 BEGIN CTAB | M V30 BEGIN CTAB | ||
M V30 COUNTS 19 21 0 0 0 | M V30 COUNTS 19 21 0 0 0 | ||
M V30 BEGIN ATOM | M V30 BEGIN ATOM | ||
M V30 1 C 4. | M V30 1 C 4.13384 -3.74915 0.0 0 | ||
M V30 2 C 5. | M V30 2 C 5.86371 -3.74867 0.0 0 | ||
M V30 3 C 5. | M V30 3 C 5.00041 -3.24917 0.0 0 | ||
M V30 4 C 5. | M V30 4 C 5.86371 -4.74937 0.0 0 | ||
M V30 5 C 4. | M V30 5 C 4.13384 -4.75386 0.0 0 | ||
M V30 6 C 5. | M V30 6 C 5.00259 -5.24874 0.0 0 | ||
M V30 7 C 6. | M V30 7 C 6.73036 -5.24974 0.0 0 | ||
M V30 8 C 7. | M V30 8 C 7.597 -4.74942 0.0 0 | ||
M V30 9 C 7. | M V30 9 C 7.597 -3.74871 0.0 0 | ||
M V30 10 C 6. | M V30 10 C 6.73036 -3.24834 0.0 0 | ||
M V30 11 O 6. | M V30 11 O 6.73037 -2.24859 0.0 0 | ||
M V30 12 O 6. | M V30 12 O 6.73036 -6.2495 0.0 0 | ||
M V30 13 C 8. | M V30 13 C 8.46129 -3.25046 0.0 0 | ||
M V30 14 C 9. | M V30 14 C 9.32825 -3.75067 0.0 0 | ||
M V30 15 C 8. | M V30 15 C 8.46744 -5.25162 0.0 0 | ||
M V30 16 C 9. | M V30 16 C 9.33045 -4.74634 0.0 0 | ||
M V30 17 N 8. | M V30 17 N 8.46146 -2.25071 0.0 0 | ||
M V30 18 Br 10. | M V30 18 Br 10.1934 -3.24971 0.0 0 | ||
M V30 19 O 8. | M V30 19 O 8.47062 -6.25138 0.0 0 | ||
M V30 END ATOM | M V30 END ATOM | ||
M V30 BEGIN BOND | M V30 BEGIN BOND | ||
M V30 1 | M V30 1 1 3 1 | ||
M V30 2 | M V30 2 1 4 2 | ||
M V30 3 | M V30 3 2 1 5 | ||
M V30 4 | M V30 4 2 2 3 | ||
M V30 5 | M V30 5 1 5 6 | ||
M V30 6 | M V30 6 2 6 4 | ||
M V30 7 1 4 7 | M V30 7 1 4 7 | ||
M V30 8 1 7 8 | M V30 8 1 7 8 | ||
M V30 9 | M V30 9 1 8 9 | ||
M V30 10 1 9 10 | M V30 10 1 9 10 | ||
M V30 11 1 10 2 | M V30 11 1 10 2 | ||
M V30 12 2 10 11 | M V30 12 2 10 11 | ||
M V30 13 2 7 12 | M V30 13 2 7 12 | ||
M V30 14 | M V30 14 1 14 13 | ||
M V30 15 | M V30 15 2 8 15 | ||
M V30 16 | M V30 16 2 13 9 | ||
M V30 17 | M V30 17 1 15 16 | ||
M V30 18 | M V30 18 2 16 14 | ||
M V30 19 1 13 17 | M V30 19 1 13 17 | ||
M V30 20 1 14 18 | M V30 20 1 14 18 | ||
| Line 64: | Line 64: | ||
M END | M END | ||
|smiles= | |smiles=C1=CC=C2C(=O)C3=C(O)C=C(Br)C(N)=C3C(=O)C2=C1 | ||
|inchi | |inchi=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2 | ||
|inchikey=MSSQDESMUMSQEN-UHFFFAOYSA-N | |inchikey=MSSQDESMUMSQEN-UHFFFAOYSA-N | ||
|width=200 | |width=200 | ||
Latest revision as of 11:15, 22 May 2024
| Properties | |
|---|---|
| CID | 8320 |
| CAS | 116-82-5 |
| IUPAC-Name | 1-azanyl-2-bromanyl-4-oxidanyl-anthracene-9,10-dione |
| Abbreviation | n/a |
| Trivialname | 1-Amino-2-bromo-4-hydroxyanthraquinone |
| Exact mass | 316.96876 |
| Molecular formula | C14H8BrNO3 |
| LogP | n/a |
| Has vendors | true |
| Molecular role | n/a |
| Synonyms | 1-Amino-2-bromo-4-hydroxyanthraquinone, Disperse Violet 17, 1-amino-2-bromo-4-hydroxyanthracene-9,10-dione, 1-Amino-2-bromo-4-hydroxy anthraquinone, 1-Amino-2-bromo-4-hydroxyanthrachinon, 9,10-Anthracenedione, 1-amino-2-bromo-4-hydroxy-, 1-Amino-2-bromo-4-hydroxy-9,10-anthraquinone, 1-Amino-2-brom-4-hydroxyanthrachinon, Anthraquinone, 1-amino-2-bromo-4-hydroxy-, 1-AMINO-2-BROMO-4-HYDROXY-9,10-ANTHRACENEDIONE |
1-Amino-2-bromo-4-hydroxyanthraquinone
Click here to copy MOL-file.
Click here to show SMILES and InChI.
Belongs to molecule collection: Molecule collection 100929
The molecule template was defined here: Photocatalytic CO2 reduction with aminoanthraquinone organic dyes
Molecule is used on following pages
topic
publication
investigation
