3-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85531
• Molecular Formular: C10H8N2O5
• Molecular Mass: 236.18092
• Monoisotopic Mass: 236.04332137
• SMILES: [N+](=O)(c1cc(ccc1)NC(=O)/C=C/C(=O)O)[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])/C=C/C(=O)O
• InChI: InChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)
• InChIKey: MZRKEXUFISGDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(3-nitroanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 36847-90-2
• MDL Number: MFCD00031223
• PubChem SID: 162072647
• PubChem CID: 668200

CALCULATED PROPERTIES

• Acid pKa: 2.3505676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6650795
• LogD (pH = 7.4): -2.1831787
• Log P: 1.3333718
• Molar Refractivity: 60.209 cm^3
• Polarizability: 21.187479 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true