6-nitropyrrolo[1,2-a]quinoline

• ChemBase ID: 40654
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: n12c3c(c(ccc3)[N+](=O)[O-])ccc1ccc2
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ccc1n2ccc1
• InChI: InChI=1S/C12H8N2O2/c15-14(16)12-5-1-4-11-10(12)7-6-9-3-2-8-13(9)11/h1-8H
• InChIKey: BWDDZHBBEMLCOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitropyrrolo[1,2-a]quinoline
• IUPAC Traditional name: 6-nitropyrrolo[1,2-a]quinoline
• Synonyms: 6-Nitropyrrolo[1,2-a]quinoline

Database IDs

• CAS Number: 52414-58-1
• MDL Number: MFCD03791182
• PubChem SID: 162045417
• PubChem CID: 2763573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5686219
• LogD (pH = 7.4): 2.5686219
• Log P: 2.5686219
• Molar Refractivity: 61.7931 cm^3
• Polarizability: 24.233332 Å^3
• Polar Surface Area: 50.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 °C; 140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%