Basic information
- CAS
62833-94-7- Standard SMILES
O=C(Nc1ccccc1C(=O)O)c1cc[n+]([O-])cc1- InChIKey
AWBWYKBRAALUKU-UHFFFAOYSA-N- Molecular formula
- C13H10N2O4
- Average molar mass
- 258.23 g/mol
- Monoisotopic mass
- 258.0640568
Names & identifiers
- Preferred name
- Benzoic acid, o-isonicotinamido-, 1'-oxide
- IUPAC
- 2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoic acid
Names & synonyms
N-(2-Carboxyphenyl)isonicotinamide 1-oxideBRN 048573262833-94-7BENZOIC ACID, o-ISONICOTINAMIDO-, 1'-OXIDEIsonicotinamide, N-(o-carboxyphenyl)-, 1-oxideDTXSID00212005RefChem:327784DTXCID601344965-22-02-00278 (Beilstein Handbook Reference)2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoic acidEnamine_005761Oprea1_211228
Show more names
HMS1410F19AKOS000525478IDI1_007996NCGC00329217-01AB01322512-02SR-01000315196SR-01000315196-1Z56757299
Database identifiers
- CAS
62833-94-7- PubChem CID
- 44166
- DTXSID
DTXSID00212005- Nikkaji
- J83.431I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 340
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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