3-[(5-chloro-2-methylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85511
• Molecular Formular: C11H10ClNO3
• Molecular Mass: 239.655
• Monoisotopic Mass: 239.03492087
• SMILES: N(c1c(ccc(c1)Cl)C)C(=O)/C=C/C(=O)O
• Canonical SMILES: Cc1ccc(cc1NC(=O)/C=C/C(=O)O)Cl
• InChI: InChI=1S/C11H10ClNO3/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)
• InChIKey: KFLFGXYJSLVOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(5-chloro-2-methylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 175205-20-6
• MDL Number: MFCD00052734
• PubChem SID: 162072627
• PubChem CID: 710513

CALCULATED PROPERTIES

• Acid pKa: 3.13139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16937183
• LogD (pH = 7.4): -0.9459011
• Log P: 2.5108535
• Molar Refractivity: 62.7303 cm^3
• Polarizability: 22.861137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true