1-cyclopropyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 294031
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: O=c1n(C2CC2)c2ccccc2[nH]1
• Canonical SMILES: O=c1[nH]c2c(n1C1CC1)cccc2
• InChI: InChI=1S/C10H10N2O/c13-10-11-8-3-1-2-4-9(8)12(10)7-5-6-7/h1-4,7H,5-6H2,(H,11,13)
• InChIKey: BUPOQYUUGOFEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-cyclopropyl-3H-1,3-benzodiazol-2-one
• Synonyms: 1-Cyclopropyl-1H-benzo[d]imidazol-2(3H)-one; 1-cyclopropyl-1,3-dihydro-2h-benzimidazol-2-one

Database IDs

• CAS Number: 202859-73-2
• PubChem SID: 180679562
• PubChem CID: 10559140

CALCULATED PROPERTIES

• Acid pKa: 12.898931
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6559733
• LogD (pH = 7.4): 1.655972
• Log P: 1.6559733
• Molar Refractivity: 50.3219 cm^3
• Polarizability: 18.554562 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%