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

• ChemBase ID: 59408
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H8N2O/c1-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
• InChIKey: CTCHXZUMFHNSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-methyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-Methyl-1,3-dihydro-2H-benzimidazol-2-one; 5-METHYL-1,3-DIHYDRO-BENZIMIDAZOL-2-ONE

Database IDs

• CAS Number: 5400-75-9
• MDL Number: MFCD00754728
• PubChem SID: 162064171
• PubChem CID: 223134

CALCULATED PROPERTIES

• Acid pKa: 12.801914
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6588308
• LogD (pH = 7.4): 1.6588291
• Log P: 1.6588308
• Molar Refractivity: 45.036 cm^3
• Polarizability: 15.526156 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%