3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanenitrile

• ChemBase ID: 255797
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c2c(n(c1)CCC#N)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2c(cc1C)ncn2CCC#N
• InChI: InChI=1S/C12H13N3/c1-9-6-11-12(7-10(9)2)15(8-14-11)5-3-4-13/h6-8H,3,5H2,1-2H3
• InChIKey: YZXFHPGDTAZHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(5,6-dimethyl-1,3-benzodiazol-1-yl)propanenitrile
• Synonyms: 3-(5,6-dimethyl-1H-benzimidazol-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD07774702
• PubChem SID: 164311707
• PubChem CID: 7060730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6768701
• LogD (pH = 7.4): 2.2568831
• Log P: 2.2829678
• Molar Refractivity: 59.7109 cm^3
• Polarizability: 23.560843 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.984

Product Information

• Purity: 95%