3-methylquinoline-2-carbonitrile

• ChemBase ID: 294264
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: N#Cc1nc2ccccc2cc1C
• Canonical SMILES: N#Cc1nc2ccccc2cc1C
• InChI: InChI=1S/C11H8N2/c1-8-6-9-4-2-3-5-10(9)13-11(8)7-12/h2-6H,1H3
• InChIKey: VOAMRGQXHVSGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylquinoline-2-carbonitrile
• IUPAC Traditional name: 3-methylquinoline-2-carbonitrile
• Synonyms: 3-Methylquinoline-2-carbonitrile

Database IDs

• CAS Number: 19051-05-9
• MDL Number: MFCD08705685
• PubChem SID: 180679795
• PubChem CID: 338331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8862586
• LogD (pH = 7.4): 2.8862681
• Log P: 2.8862684
• Molar Refractivity: 50.3701 cm^3
• Polarizability: 20.615425 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%