4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 192892
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1c([N+](=O)[O-])cccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H18N2O5/c1-14(2)15(3)8-9-16(14,23-13(15)20)12(19)17-10-6-4-5-7-11(10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)
• InChIKey: XXWHHFVELSAZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-N-(2-nitrophenyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248802
• PubChem CID: 2941155

CALCULATED PROPERTIES

• Acid pKa: 10.778225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1027427
• LogD (pH = 7.4): 3.1025722
• Log P: 3.102745
• Molar Refractivity: 82.5193 cm^3
• Polarizability: 31.197693 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds