4,4-dinitroheptanedioic acid

• ChemBase ID: 108270
• Molecular Formular: C7H10N2O8
• Molecular Mass: 250.1629
• Monoisotopic Mass: 250.04371529
• SMILES: OC(=O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])CCC(=O)O
• InChI: InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)
• InChIKey: WVXNFQGAMQFCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dinitroheptanedioic acid
• IUPAC Traditional name: 4,4-dinitroheptanedioic acid
• Synonyms: 4,4-DINITROHEPTANEDIOIC ACID

Database IDs

• CAS Number: 5029-40-3
• PubChem SID: 162094107
• PubChem CID: 235795

CALCULATED PROPERTIES

• Acid pKa: 2.964127
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.3700037
• LogD (pH = 7.4): -6.8563495
• Log P: -0.022359049
• Molar Refractivity: 49.3502 cm^3
• Polarizability: 19.104822 Å^3
• Polar Surface Area: 166.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206742

MP Biomedicals Rare Chemical collection