6-isocyanatoquinoxaline

• ChemBase ID: 284781
• Molecular Formular: C9H5N3O
• Molecular Mass: 171.1555
• Monoisotopic Mass: 171.0432618
• SMILES: C(=Nc1cc2nccnc2cc1)=O
• Canonical SMILES: O=C=Nc1ccc2c(c1)nccn2
• InChI: InChI=1S/C9H5N3O/c13-6-12-7-1-2-8-9(5-7)11-4-3-10-8/h1-5H
• InChIKey: ZJMASMIWOLDCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isocyanatoquinoxaline
• IUPAC Traditional name: 6-isocyanatoquinoxaline
• Synonyms: 6-isocyanatoquinoxaline

Database IDs

• MDL Number: MFCD17234225
• PubChem SID: 180670312
• PubChem CID: 56828189

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2086079
• LogD (pH = 7.4): 1.2086337
• Log P: 1.208634
• Molar Refractivity: 46.5224 cm^3
• Polarizability: 18.360332 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%