1-ethyl-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 309023
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1cn(c2c1cc(C#N)cc2)CC
• Canonical SMILES: N#Cc1ccc2c(c1)ncn2CC
• InChI: InChI=1S/C10H9N3/c1-2-13-7-12-9-5-8(6-11)3-4-10(9)13/h3-5,7H,2H2,1H3
• InChIKey: UHXUPSPGFPYATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 1-ethyl-1,3-benzodiazole-5-carbonitrile
• Synonyms: 1-ethyl-1H-benzimidazole-5-carbonitrile

Database IDs

• CAS Number: 1120244-47-4
• MDL Number: MFCD12827521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.576296
• LogD (pH = 7.4): 1.6942791
• Log P: 1.6960843
• Molar Refractivity: 50.3354 cm^3
• Polarizability: 20.104422 Å^3
• Polar Surface Area: 41.61 Å^2