Basic information
- CAS
65101-44-2- Standard SMILES
COC(=O)c1cccc(NC(=O)c2ccc[n+]([O-])c2)c1- InChIKey
YFXGLUHJHWNAGZ-UHFFFAOYSA-N- Molecular formula
- C14H12N2O4
- Average molar mass
- 272.26 g/mol
- Monoisotopic mass
- 272.07970687
Names & identifiers
- Preferred name
- Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
- IUPAC
- methyl 3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoate
- English name
- 3-[[3-(Methyloxycarbonyl)phenyl]carbamoyl]pyridine 1-oxide
- Molecular formula
- C14H12N2O4
- Molecular weight
- 272.26
Names & synonyms
65101-44-2BENZOIC ACID, 3-((3-PYRIDINYLCARBONYL)AMINO)-, METHYL ESTER, N-OXIDE3-((3-Pyridinylcarbonyl)amino)benzoic acid methyl ester N-oxideDTXSID30215408RefChem:327117DTXCID90137899MLS001008560methyl 3-{[(1-oxido-3-pyridinyl)carbonyl]amino}benzoateSMR000495833CDS1_003612CBMicro_011036cid_47522
Show more names
Benzoic acid, 3-[[(1-oxido-3-pyridinyl)carbonyl]amino]-, methyl ester
DivK1c_004652CHEMBL1373522BDBM874623-[[3-(Methyloxycarbonyl)phenyl]carbamoyl]pyridine 1-oxidemethyl 3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoateHMS2815M03SMSF0003772AKOS001051321
Database identifiers
- CAS
65101-44-2- PubChem CID
- 47522
- DTXSID
DTXSID30215408- ChEMBL
CHEMBL1373522- Nikkaji
- J87.245H
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 80.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 361
Experimental & physicochemical properties
Solubility>40.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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