7-nitroquinoline

• ChemBase ID: 66832
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1cccc2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nccc2
• InChI: InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H
• InChIKey: MXKZSCXYMSXOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitroquinoline
• IUPAC Traditional name: 7-nitroquinoline
• Synonyms: 7-Nitroquinoline

Database IDs

• CAS Number: 613-51-4
• MDL Number: MFCD00234498
• PubChem SID: 162032568
• PubChem CID: 11946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0708554
• LogD (pH = 7.4): 2.0708842
• Log P: 2.0708847
• Molar Refractivity: 46.2998 cm^3
• Polarizability: 18.799345 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%