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

• ChemBase ID: 112909
• Molecular Formular: C10H7ClN2O5
• Molecular Mass: 270.62598
• Monoisotopic Mass: 270.00434901
• SMILES: [N+](=O)(c1cc(NC(=O)/C=C\C(=O)O)ccc1Cl)[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)/b4-3-
• InChIKey: OZZUVTAMUUOPOJ-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00566910
• PubChem SID: 162097661
• PubChem CID: 2054838

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

PROPERTIES

Physical Property

• Melting Point: 162 - 166 °C

Product Information

• Purity: >97%