ethyl [(3,4-dichlorophenyl)carbamoyl]formate

• ChemBase ID: 82297
• Molecular Formular: C10H9Cl2NO3
• Molecular Mass: 262.08936
• Monoisotopic Mass: 260.99594851
• SMILES: N(c1cc(c(cc1)Cl)Cl)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO3/c1-2-16-10(15)9(14)13-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: JQZHOIOSYYGPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(3,4-dichlorophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(3,4-dichlorophenyl)carbamoyl]formate
• Synonyms: ethyl 2-(3,4-dichloroanilino)-2-oxoacetate

Database IDs

• MDL Number: MFCD00122676
• PubChem SID: 162069416
• PubChem CID: 2778342

CALCULATED PROPERTIES

• Acid pKa: 10.606101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1146717
• LogD (pH = 7.4): 3.1144183
• Log P: 3.114675
• Molar Refractivity: 61.8432 cm^3
• Polarizability: 23.575415 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true