2-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanamide

• ChemBase ID: 251734
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(NC(=O)C(Cl)C)c2
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C10H10ClN3O2/c1-5(11)9(15)12-6-2-3-7-8(4-6)14-10(16)13-7/h2-5H,1H3,(H,12,15)(H2,13,14,16)
• InChIKey: KAVUXOBVQPLOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)propanamide
• Synonyms: 2-chloro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)propanamide

Database IDs

• MDL Number: MFCD08271730
• PubChem SID: 164307644
• PubChem CID: 16226992

CALCULATED PROPERTIES

• Acid pKa: 12.568053
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.4892278
• LogD (pH = 7.4): 1.4892249
• Log P: 1.4892278
• Molar Refractivity: 64.1049 cm^3
• Polarizability: 22.403976 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%