3-{[(E)-(2-Hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino}benzoic acid
Basic information
- CAS
5310-63-4- Standard SMILES
O=C(O)c1cccc(N=Cc2ccc(O)cc2O)c1- InChIKey
APCMYDQAJMDURH-UHFFFAOYSA-N- Molecular formula
- C14H11NO4
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.06880783
Names & identifiers
- Preferred name
- 3-{[(E)-(2-Hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino}benzoic acid
- IUPAC
- 3-[(2,4-dihydroxyphenyl)methylideneamino]benzoic acid
Names & synonyms
5310-63-4AC1NSCP2DTXSID10416310SR-01000204004SR-01000204004-13-{[(E)-(2-Hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino}benzoic acid
Database identifiers
- CAS
5310-63-4- PubChem CID
- 794098
- DTXSID
DTXSID10416310
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 90.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 344
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Compound notes
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