1-(7-nitro-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 118342
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(c2cc([N+](=O)[O-])ccc2CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O3/c1-8(14)12-6-2-3-9-4-5-10(13(15)16)7-11(9)12/h4-5,7H,2-3,6H2,1H3
• InChIKey: NGMSPEMFJFMGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-nitro-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-acetyl-7-nitro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD00496671
• PubChem SID: 162091164
• PubChem CID: 4429586

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4994636
• LogD (pH = 7.4): 1.4994636
• Log P: 1.4994636
• Molar Refractivity: 59.2722 cm^3
• Polarizability: 21.899717 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.714

Product Information

• Purity: 95+%