2-ethenyl-1H-1,3-benzodiazole

• ChemBase ID: 60177
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c1(nc2c([nH]1)cccc2)C=C
• Canonical SMILES: C=Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h2-6H,1H2,(H,10,11)
• InChIKey: YRPYTFXEHXXYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-ethenyl-1H-1,3-benzodiazole
• Synonyms: 2-Vinyl-1H-benzimidazole

Database IDs

• CAS Number: 14984-26-0
• MDL Number: MFCD08361671
• PubChem SID: 162025918
• PubChem CID: 271078

CALCULATED PROPERTIES

• Acid pKa: 11.772681
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9675351
• LogD (pH = 7.4): 2.2170873
• Log P: 2.2215617
• Molar Refractivity: 44.0569 cm^3
• Polarizability: 18.251333 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false