quinoxaline-6-carbonitrile

• ChemBase ID: 275121
• Molecular Formular: C9H5N3
• Molecular Mass: 155.1561
• Monoisotopic Mass: 155.04834718
• SMILES: N#Cc1cc2nccnc2cc1
• Canonical SMILES: N#Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C9H5N3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H
• InChIKey: IFIJAECRUMYOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-6-carbonitrile
• IUPAC Traditional name: 6-cyanoquinoxaline
• Synonyms: quinoxaline-6-carbonitrile

Database IDs

• MDL Number: MFCD08669502
• PubChem SID: 164331031
• PubChem CID: 23273535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.155149
• LogD (pH = 7.4): 1.1551743
• Log P: 1.1551746
• Molar Refractivity: 43.172 cm^3
• Polarizability: 17.910904 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%