3-isocyanatoquinoline

• ChemBase ID: 282878
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: C(=Nc1cc2c(nc1)cccc2)=O
• Canonical SMILES: O=C=Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H6N2O/c13-7-12-9-5-8-3-1-2-4-10(8)11-6-9/h1-6H
• InChIKey: GVZVOMFUIQGLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatoquinoline
• IUPAC Traditional name: 3-isocyanatoquinoline
• Synonyms: 3-isocyanatoquinoline

Database IDs

• CAS Number: 1250977-34-4
• MDL Number: MFCD18251102
• PubChem SID: 180668409
• PubChem CID: 23355187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0397246
• LogD (pH = 7.4): 2.040447
• Log P: 2.040456
• Molar Refractivity: 49.0513 cm^3
• Polarizability: 19.263391 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%; 98%