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

• ChemBase ID: 70159
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(CCCc2ccc(cc12)[N+](=O)[O-])CC
• Canonical SMILES: CCN1CCCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O2/c1-2-12-7-3-4-9-5-6-10(13(14)15)8-11(9)12/h5-6,8H,2-4,7H2,1H3
• InChIKey: TUCATNRJGJWEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57883-28-0
• MDL Number: MFCD07368631
• PubChem SID: 162035883
• PubChem CID: 12288347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8622627
• LogD (pH = 7.4): 2.8625355
• Log P: 2.862539
• Molar Refractivity: 59.4663 cm^3
• Polarizability: 21.732777 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%