1-(1-methyl-1H-imidazole-2-carbonyl)isoquinoline

• ChemBase ID: 285811
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: C(=O)(c1n(ccn1)C)c1c2c(ccn1)cccc2
• Canonical SMILES: Cn1ccnc1C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C14H11N3O/c1-17-9-8-16-14(17)13(18)12-11-5-3-2-4-10(11)6-7-15-12/h2-9H,1H3
• InChIKey: MCLYURKTWYRKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-imidazole-2-carbonyl)isoquinoline
• IUPAC Traditional name: 1-(1-methylimidazole-2-carbonyl)isoquinoline
• Synonyms: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]isoquinoline

Database IDs

• MDL Number: MFCD19555360
• PubChem SID: 180671342
• PubChem CID: 63974523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0622828
• LogD (pH = 7.4): 2.0728676
• Log P: 2.0730045
• Molar Refractivity: 67.8835 cm^3
• Polarizability: 27.199043 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%