2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetonitrile

• ChemBase ID: 273675
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: n1c(n(c2c1cccc2)CC#N)CC
• Canonical SMILES: N#CCn1c(CC)nc2c1cccc2
• InChI: InChI=1S/C11H11N3/c1-2-11-13-9-5-3-4-6-10(9)14(11)8-7-12/h3-6H,2,8H2,1H3
• InChIKey: LDWRLUIROCONEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)acetonitrile
• Synonyms: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD05722947
• PubChem SID: 164329585
• PubChem CID: 39151272

CALCULATED PROPERTIES

• Acid pKa: 11.937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3142915
• LogD (pH = 7.4): 1.828647
• Log P: 1.8427128
• Molar Refractivity: 53.9967 cm^3
• Polarizability: 21.795362 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.517

Product Information

• Purity: 95%