2,3-dihydro-1H-1,3-benzodiazole

• ChemBase ID: 126077
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: c12ccccc1NCN2
• Canonical SMILES: C1Nc2c(N1)cccc2
• InChI: InChI=1S/C7H8N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4,8-9H,5H2
• InChIKey: MXMZCLLIUQEKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-1,3-benzodiazole
• IUPAC Traditional name: benzimidazoline
• Synonyms: Benzimidazoline

Database IDs

• CAS Number: 4746-67-2
• PubChem SID: 162220418
• PubChem CID: 15745046
• Chemspider ID: 10607516
• Wikipedia Title: Benzimidazoline

CALCULATED PROPERTIES

• Acid pKa: 17.854706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85335094
• LogD (pH = 7.4): 0.85732716
• Log P: 0.85737807
• Molar Refractivity: 39.2861 cm^3
• Polarizability: 13.722049 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true