5-(propan-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 812392
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c12[nH]c(=O)[nH]c1cc(cc2)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C10H12N2O/c1-6(2)7-3-4-8-9(5-7)12-10(13)11-8/h3-6H,1-2H3,(H2,11,12,13)
• InChIKey: UHXGGAWQQVOJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-isopropyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-ISOPROPYL-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE

Database IDs

• CAS Number: 103151-03-7

CALCULATED PROPERTIES

• Acid pKa: 12.785379
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3904185
• LogD (pH = 7.4): 2.3904169
• Log P: 2.3904185
• Molar Refractivity: 54.1856 cm^3
• Polarizability: 19.20296 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%