3-nitro-5,6,7,8-tetrahydroquinoline

• ChemBase ID: 281100
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1cc2c(nc1)CCCC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C9H10N2O2/c12-11(13)8-5-7-3-1-2-4-9(7)10-6-8/h5-6H,1-4H2
• InChIKey: HBFBJEXFVBHLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5,6,7,8-tetrahydroquinoline
• IUPAC Traditional name: 3-nitro-5,6,7,8-tetrahydroquinoline
• Synonyms: 3-nitro-5,6,7,8-tetrahydroquinoline

Database IDs

• MDL Number: MFCD15527169
• PubChem SID: 180666631
• PubChem CID: 11030373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0216074
• LogD (pH = 7.4): 2.0217261
• Log P: 2.0217278
• Molar Refractivity: 48.2842 cm^3
• Polarizability: 17.804283 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%