2-(4-nitro-1H-pyrazol-1-yl)quinoxaline

• ChemBase ID: 241994
• Molecular Formular: C11H7N5O2
• Molecular Mass: 241.20558
• Monoisotopic Mass: 241.05997449
• SMILES: c1([N+](=O)[O-])cn(nc1)c1nc2c(nc1)cccc2
• Canonical SMILES: [O-][N+](=O)c1cnn(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C11H7N5O2/c17-16(18)8-5-13-15(7-8)11-6-12-9-3-1-2-4-10(9)14-11/h1-7H
• InChIKey: HAENXKZHCAHQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-pyrazol-1-yl)quinoxaline
• IUPAC Traditional name: 2-(4-nitropyrazol-1-yl)quinoxaline
• Synonyms: 2-(4-nitro-1H-pyrazol-1-yl)quinoxaline

Database IDs

• MDL Number: MFCD22565962
• PubChem SID: 164297904
• PubChem CID: 71756916

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9193172
• LogD (pH = 7.4): 1.9193383
• Log P: 1.9193386
• Molar Refractivity: 63.4503 cm^3
• Polarizability: 24.344393 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%