7-nitro-3-(pyrrolidin-1-yl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 252011
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: c1(nc2c([nH]c1=O)cc([N+](=O)[O-])cc2)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)c(n2)N1CCCC1
• InChI: InChI=1S/C12H12N4O3/c17-12-11(15-5-1-2-6-15)13-9-4-3-8(16(18)19)7-10(9)14-12/h3-4,7H,1-2,5-6H2,(H,14,17)
• InChIKey: LXXAGVDGBLIDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-3-(pyrrolidin-1-yl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 7-nitro-3-(pyrrolidin-1-yl)-1H-quinoxalin-2-one
• Synonyms: 7-nitro-3-pyrrolidin-1-ylquinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD07847857
• PubChem SID: 164307921
• PubChem CID: 16227069

CALCULATED PROPERTIES

• Acid pKa: 10.821219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2670856
• LogD (pH = 7.4): 1.2669312
• Log P: 1.2670876
• Molar Refractivity: 72.2828 cm^3
• Polarizability: 24.907423 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.627

Product Information

• Purity: 95%