3-[(2,3-dichlorophenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85403
• Molecular Formular: C10H7Cl2NO3
• Molecular Mass: 260.07348
• Monoisotopic Mass: 258.98029845
• SMILES: N(c1cccc(c1Cl)Cl)C(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H7Cl2NO3/c11-6-2-1-3-7(10(6)12)13-8(14)4-5-9(15)16/h1-5H,(H,13,14)(H,15,16)
• InChIKey: RUGLHUNECPZYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dichlorophenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(2,3-dichlorophenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(2,3-dichloroanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 306935-73-9
• MDL Number: MFCD00762374
• PubChem SID: 162072519
• PubChem CID: 708299

CALCULATED PROPERTIES

• Acid pKa: 2.694724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12941444
• LogD (pH = 7.4): -0.8999553
• Log P: 2.601477
• Molar Refractivity: 62.4939 cm^3
• Polarizability: 23.102974 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true