Basic information
- CAS
97509-27-8- Standard SMILES
O=[N+]([O-])c1c2c(cc3ccccc13)[C@@H](O)[C@H](O)C=C2- InChIKey
VNOVNHOBHYKYND-TZMCWYRMSA-N- Molecular formula
- C14H11NO4
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.06880783
Overview
metabolite of 9-nitroanthracene; structure given in first source
Names & identifiers
- Preferred name
- 3,4-Dihydroxy-9-nitro-3,4-dihydroanthracene
- IUPAC
- (1R,2R)-10-nitro-1,2-dihydroanthracene-1,2-diol
Names & synonyms
3,4-Dihydroxy-9-nitro-3,4-dihydroanthracene97509-27-81,2-ANTHRACENEDIOL, 1,2-DIHYDRO-10-NITRO-, trans-RefChem:911423,4-DNDA(1R,2R)-10-nitro-1,2-dihydroanthracene-1,2-dioltrans-3,4-Dihydroxy-9-nitro-3,4-dihydroanthraceneCCRIS 55069-Nitroanthracene-trans-3,4-dihydrodiolDTXSID60913889
Database identifiers
- CAS
97509-27-8- PubChem CID
- 57253
- DTXSID
DTXSID60913889
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 391
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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