2-{1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl}acetic acid

• ChemBase ID: 76814
• Molecular Formular: C10H13N3O6
• Molecular Mass: 271.22672
• Monoisotopic Mass: 271.08043515
• SMILES: [N+](=O)(C12CC([N+](=O)[O-])(CC=C1)CN(C2)CC(=O)O)[O-]
• Canonical SMILES: OC(=O)CN1CC2(CC=CC(C1)(C2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O6/c14-8(15)4-11-6-9(12(16)17)2-1-3-10(5-9,7-11)13(18)19/h1-2H,3-7H2,(H,14,15)
• InChIKey: VIEUWZGHQLHPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl}acetic acid
• IUPAC Traditional name: {1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl}acetic acid
• Synonyms: (1,5-Dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid

Database IDs

• MDL Number: MFCD01571521
• PubChem SID: 162041716
• PubChem CID: 4200196

CALCULATED PROPERTIES

• Acid pKa: 0.7586823
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.8609388
• LogD (pH = 7.4): -2.9598374
• Log P: -2.8596966
• Molar Refractivity: 62.4305 cm^3
• Polarizability: 23.600367 Å^3
• Polar Surface Area: 132.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant