1,6-diamino-4-(3-nitrophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile

• ChemBase ID: 85487
• Molecular Formular: C13H8N6O3
• Molecular Mass: 296.24102
• Monoisotopic Mass: 296.06578815
• SMILES: n1(c(c(c(c(c1=O)C#N)c1cc(ccc1)[N+](=O)[O-])C#N)N)N
• Canonical SMILES: N#Cc1c(c2cccc(c2)[N+](=O)[O-])c(C#N)c(=O)n(c1N)N
• InChI: InChI=1S/C13H8N6O3/c14-5-9-11(7-2-1-3-8(4-7)19(21)22)10(6-15)13(20)18(17)12(9)16/h1-4H,16-17H2
• InChIKey: OCUNAJPPVRMERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diamino-4-(3-nitrophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 1,2-diamino-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
• Synonyms: 1,6-diamino-4-(3-nitrophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00551003
• PubChem SID: 162072603
• PubChem CID: 2063505

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.14657108
• LogD (pH = 7.4): 0.14659733
• Log P: 0.14659765
• Molar Refractivity: 87.1992 cm^3
• Polarizability: 27.511925 Å^3
• Polar Surface Area: 165.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true