2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetonitrile

• ChemBase ID: 267749
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(nc2c(n1CC#N)cccc2)C(C)C
• Canonical SMILES: N#CCn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C12H13N3/c1-9(2)12-14-10-5-3-4-6-11(10)15(12)8-7-13/h3-6,9H,8H2,1-2H3
• InChIKey: KULAWHHVYHMVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetonitrile
• IUPAC Traditional name: 2-(2-isopropyl-1,3-benzodiazol-1-yl)acetonitrile
• Synonyms: 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetonitrile

Database IDs

• MDL Number: MFCD06444850
• PubChem SID: 164323659
• PubChem CID: 39151286

CALCULATED PROPERTIES

• Log P: 2.385699
• Molar Refractivity: 58.5712 cm^3
• Polarizability: 23.641563 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.929037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9329239
• LogD (pH = 7.4): 2.375023

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%