5-(azepane-1-carbonyl)-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 116512
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: c1([N+](=O)[O-])cc(C(=O)N2CCCCCC2)c[nH]c1=O
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)[N+](=O)[O-])N1CCCCCC1
• InChI: InChI=1S/C12H15N3O4/c16-11-10(15(18)19)7-9(8-13-11)12(17)14-5-3-1-2-4-6-14/h7-8H,1-6H2,(H,13,16)
• InChIKey: VIZIEWYIHZQOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-3-nitro-1H-pyridin-2-one
• Synonyms: 5-(azepan-1-ylcarbonyl)-3-nitropyridin-2(1H)-one

Database IDs

• MDL Number: MFCD11986787
• PubChem SID: 162101689
• PubChem CID: 33678606

CALCULATED PROPERTIES

• Acid pKa: 7.9360733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14646222
• LogD (pH = 7.4): 0.051430624
• Log P: 0.14824833
• Molar Refractivity: 68.6968 cm^3
• Polarizability: 25.328316 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.286

Product Information

• Purity: 95+%