N,N'-bis(4-nitrophenyl)propanediamide

• ChemBase ID: 230878
• Molecular Formular: C15H12N4O6
• Molecular Mass: 344.27898
• Monoisotopic Mass: 344.07568412
• SMILES: [N+](=O)(c1ccc(NC(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])CC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N4O6/c20-14(16-10-1-5-12(6-2-10)18(22)23)9-15(21)17-11-3-7-13(8-4-11)19(24)25/h1-8H,9H2,(H,16,20)(H,17,21)
• InChIKey: WBLWPECXWHXTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-nitrophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(4-nitrophenyl)propanediamide
• Synonyms: N,N'-Bis-(4-nitro-phenyl)-malonamide

Database IDs

• CAS Number: 1900-40-9
• MDL Number: MFCD00380580
• PubChem SID: 164286788
• PubChem CID: 227813

CALCULATED PROPERTIES

• Acid pKa: 12.722398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.417455
• LogD (pH = 7.4): 2.417453
• Log P: 2.417455
• Molar Refractivity: 90.1918 cm^3
• Polarizability: 31.735218 Å^3
• Polar Surface Area: 149.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%