5-nitro-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 273552
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1c2c(NCCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1CCCN2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1,4-5,10H,2-3,6H2
• InChIKey: SLKNPFUKDWYVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5-nitro-1,2,3,4-tetrahydroquinoline
• Synonyms: 5-nitro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD08544262
• PubChem SID: 164329462
• PubChem CID: 12169756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8630692
• LogD (pH = 7.4): 1.8703713
• Log P: 1.8704653
• Molar Refractivity: 51.4871 cm^3
• Polarizability: 18.065527 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.576

Product Information

• Purity: 95%