methyl 2-(3-chloropropanamido)benzoate

• ChemBase ID: 81470
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: N(c1ccccc1C(=O)OC)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C11H12ClNO3/c1-16-11(15)8-4-2-3-5-9(8)13-10(14)6-7-12/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: OWAOXUCRJSRPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chloropropanamido)benzoate
• IUPAC Traditional name: methyl 2-(3-chloropropanamido)benzoate
• Synonyms: methyl 2-[(3-chloropropanoyl)amino]benzoate

Database IDs

• MDL Number: MFCD00121724
• PubChem SID: 162068589
• PubChem CID: 2777368

CALCULATED PROPERTIES

• Acid pKa: 12.394546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6387897
• LogD (pH = 7.4): 2.6387856
• Log P: 2.6387897
• Molar Refractivity: 62.3989 cm^3
• Polarizability: 23.35509 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true