6-nitro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 61452
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c12c(NC(=O)CC1)ccc(c2)[N+](=O)[O-]
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c12-9-4-1-6-5-7(11(13)14)2-3-8(6)10-9/h2-3,5H,1,4H2,(H,10,12)
• InChIKey: NQMSVHWAVMTBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-nitro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-nitro-1,2,3,4-tetrahydroquinolin-2-one; 3,4-Dihydro-6-nitrocarbostyril; 6-Nitro-1,2,3,4-tetrahydrochinolin-2-one; 6-Nitro-1,3,4-trihydroquinolin-2-one; 6-Nitro-3,4-dihydro-1H-quinolin-2-one; 3,4-Dihydro-6-nitro-2(1H)-quinolinone; 6-Nitro-3,4-dihydroquinolin-2(1H)-one; 3,4-Dihydro-6-nitro-1H-quinolin-2-one

Database IDs

• CAS Number: 22246-16-8
• MDL Number: MFCD00559317
• PubChem SID: 162027193
• PubChem CID: 5111749

CALCULATED PROPERTIES

• Acid pKa: 12.854888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.456603
• LogD (pH = 7.4): 1.4566016
• Log P: 1.456603
• Molar Refractivity: 50.5064 cm^3
• Polarizability: 18.24539 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-white to yellowish brown solid
• Melting Point: 201 - 203°C; 201-202°C
• Hydrophobicity(logP): 1.591

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Toxic/Store below -20C
• TSCA Listed: false

Product Information

• Purity: 95%; 98%