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

• ChemBase ID: 57812
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1ccc2c(c1)n(c(=O)n2C)C
• Canonical SMILES: O=c1n(C)c2c(n1C)cccc2
• InChI: InChI=1S/C9H10N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,1-2H3
• InChIKey: NOJXCBIUEXCLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 2-benzimidazolinone
• Synonyms: 1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-one; 1,3-dimethylbenzimidazol-2-one

Database IDs

• CAS Number: 3097-21-0
• MDL Number: MFCD00224248
• PubChem SID: 162062575
• PubChem CID: 231553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2354082
• LogD (pH = 7.4): 1.2354082
• Log P: 1.2354082
• Molar Refractivity: 46.2266 cm^3
• Polarizability: 17.439865 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%