4-nitro-5,6,7,8-tetrahydroquinolin-1-ium-1-olate

• ChemBase ID: 247033
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: [n+]1(c2c(c([N+](=O)[O-])cc1)CCCC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c2c1CCCC2)[O-]
• InChI: InChI=1S/C9H10N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h5-6H,1-4H2
• InChIKey: SWSDHCGZLPFBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-5,6,7,8-tetrahydroquinolin-1-ium-1-olate
• IUPAC Traditional name: 4-nitro-5,6,7,8-tetrahydroquinolin-1-ium-1-olate
• Synonyms: 4-nitro-5,6,7,8-tetrahydroquinolin-1-ium-1-olate

Database IDs

• MDL Number: MFCD20921528
• PubChem SID: 164302943
• PubChem CID: 14835960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1693338
• LogD (pH = 7.4): 1.1693355
• Log P: 1.1693355
• Molar Refractivity: 52.3975 cm^3
• Polarizability: 18.328001 Å^3
• Polar Surface Area: 71.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%