4-methoxy-3-nitro-N-phenylbenzamide

• ChemBase ID: 110230
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12N2O4/c1-20-13-8-7-10(9-12(13)16(18)19)14(17)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,17)
• InChIKey: YKOCPBMVMBUTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitro-N-phenylbenzamide
• IUPAC Traditional name: 4-methoxy-3-nitro-N-phenylbenzamide
• Synonyms: 3-NITRO-4-METHOXYBENZANILIDE

Database IDs

• CAS Number: 97-32-5
• PubChem SID: 162095755
• PubChem CID: 7331

CALCULATED PROPERTIES

• Acid pKa: 11.975995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8474433
• LogD (pH = 7.4): 2.8474326
• Log P: 2.8474436
• Molar Refractivity: 75.3794 cm^3
• Polarizability: 27.344633 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214192

MP Biomedicals Rare Chemical collection