N,N'-bis(2-nitrophenyl)propanediamide

• ChemBase ID: 230727
• Molecular Formular: C15H12N4O6
• Molecular Mass: 344.27898
• Monoisotopic Mass: 344.07568412
• SMILES: [N+](=O)(c1c(NC(=O)CC(=O)Nc2c([N+](=O)[O-])cccc2)cccc1)[O-]
• Canonical SMILES: O=C(Nc1ccccc1[N+](=O)[O-])CC(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H12N4O6/c20-14(16-10-5-1-3-7-12(10)18(22)23)9-15(21)17-11-6-2-4-8-13(11)19(24)25/h1-8H,9H2,(H,16,20)(H,17,21)
• InChIKey: AESMHZVRTXLXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-nitrophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2-nitrophenyl)propanediamide
• Synonyms: N,N'-Bis-(2-nitro-phenyl)-malonamide

Database IDs

• CAS Number: 96331-35-0
• MDL Number: MFCD00380579
• PubChem SID: 164286637
• PubChem CID: 3819304

CALCULATED PROPERTIES

• Acid pKa: 11.084375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4174538
• LogD (pH = 7.4): 2.4173696
• Log P: 2.417455
• Molar Refractivity: 90.1918 cm^3
• Polarizability: 31.74018 Å^3
• Polar Surface Area: 149.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%