1-methyl-7-nitro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 286788
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: O=[N+](c1cc2c(cc1)CCCN2C)[O-]
• Canonical SMILES: CN1CCCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H12N2O2/c1-11-6-2-3-8-4-5-9(12(13)14)7-10(8)11/h4-5,7H,2-3,6H2,1H3
• InChIKey: UIQYGCGBKBKFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-methyl-7-nitro-3,4-dihydro-2H-quinoline
• Synonyms: 1-Methyl-7-nitro-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 39275-18-8
• PubChem SID: 180672319
• PubChem CID: 11480955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.505625
• LogD (pH = 7.4): 2.5057297
• Log P: 2.505731
• Molar Refractivity: 54.7177 cm^3
• Polarizability: 19.897055 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%