2-chloro-1-(6-nitro-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 251974
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H11ClN2O3/c12-7-11(15)13-5-1-2-8-6-9(14(16)17)3-4-10(8)13/h3-4,6H,1-2,5,7H2
• InChIKey: NVQFDNIBMSEAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6-nitro-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-6-nitro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD08729202
• PubChem SID: 164307884
• PubChem CID: 16227058

CALCULATED PROPERTIES

• Acid pKa: 16.779158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0368075
• LogD (pH = 7.4): 2.0368075
• Log P: 2.0368075
• Molar Refractivity: 64.0254 cm^3
• Polarizability: 23.789778 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.427

Product Information

• Purity: 95%