5-(4-chlorobenzoyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 278780
• Molecular Formular: C14H9ClN2O2
• Molecular Mass: 272.68646
• Monoisotopic Mass: 272.03525522
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)c1ccc(cc1)Cl)c2
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H9ClN2O2/c15-10-4-1-8(2-5-10)13(18)9-3-6-11-12(7-9)17-14(19)16-11/h1-7H,(H2,16,17,19)
• InChIKey: BXRBYHPVIKCVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorobenzoyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(4-chlorobenzoyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-[(4-chlorophenyl)carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

Database IDs

• MDL Number: MFCD12569122
• PubChem SID: 164334690
• PubChem CID: 43338679

CALCULATED PROPERTIES

• Acid pKa: 12.521739
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.208807
• LogD (pH = 7.4): 3.208804
• Log P: 3.208807
• Molar Refractivity: 75.3751 cm^3
• Polarizability: 27.294392 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.589

Product Information

• Purity: 95%