3-[(4-chloro-3-nitrophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85450
• Molecular Formular: C10H7ClN2O5
• Molecular Mass: 270.62598
• Monoisotopic Mass: 270.00434901
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=O)/C=C/C(=O)O)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)/C=C/C(=O)O
• InChI: InChI=1S/C10H7ClN2O5/c11-7-2-1-6(5-8(7)13(17)18)12-9(14)3-4-10(15)16/h1-5H,(H,12,14)(H,15,16)
• InChIKey: OZZUVTAMUUOPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00175617
• PubChem SID: 162072566
• PubChem CID: 737142

CALCULATED PROPERTIES

• Acid pKa: 2.2574978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1245391
• LogD (pH = 7.4): -1.5815963
• Log P: 1.9374164
• Molar Refractivity: 65.0138 cm^3
• Polarizability: 23.185236 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true