1-methyl-3-nitro-4-(pyrrolidin-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 259479
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(c(=O)n(c2c(c1N1CCCC1)cccc2)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(N2CCCC2)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C14H15N3O3/c1-15-11-7-3-2-6-10(11)12(16-8-4-5-9-16)13(14(15)18)17(19)20/h2-3,6-7H,4-5,8-9H2,1H3
• InChIKey: RDCSGQHBMDVODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-4-(pyrrolidin-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-3-nitro-4-(pyrrolidin-1-yl)quinolin-2-one
• Synonyms: 1-methyl-3-nitro-4-(pyrrolidin-1-yl)-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD01576310
• PubChem SID: 164315389
• PubChem CID: 2870504

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0507339
• LogD (pH = 7.4): 1.0528674
• Log P: 1.0528946
• Molar Refractivity: 75.8489 cm^3
• Polarizability: 27.695045 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.385

Product Information

• Purity: 95%