1,3,5-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 816256
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c12n(c(=O)n(c1cc(cc2)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C10H12N2O/c1-7-4-5-8-9(6-7)12(3)10(13)11(8)2/h4-6H,1-3H3
• InChIKey: ZKTCCUHXIBVVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3,5-trimethyl-1,3-benzodiazol-2-one
• Synonyms: 1,3,5-TRIMETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE

Database IDs

• CAS Number: 55327-67-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7488295
• LogD (pH = 7.4): 1.7488295
• Log P: 1.7488295
• Molar Refractivity: 51.2678 cm^3
• Polarizability: 19.203037 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%