methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate

• ChemBase ID: 240006
• Molecular Formular: C12H10N2O9
• Molecular Mass: 326.2158
• Monoisotopic Mass: 326.03862991
• SMILES: c1(c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(=O)OC)C(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)c1c(cc(cc1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O9/c1-22-10(16)5-9(15)11-7(13(18)19)3-6(12(17)23-2)4-8(11)14(20)21/h3-4H,5H2,1-2H3
• InChIKey: LAZUKTUXUCBLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate
• Synonyms: methyl 4-(3-methoxy-3-oxopropanoyl)-3,5-dinitrobenzoate

Database IDs

• MDL Number: MFCD01407787
• PubChem SID: 164295916
• PubChem CID: 2258812

CALCULATED PROPERTIES

• Acid pKa: 8.494999
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6853557
• LogD (pH = 7.4): 1.6522517
• Log P: 1.4524611
• Molar Refractivity: 74.2487 cm^3
• Polarizability: 27.11663 Å^3
• Polar Surface Area: 161.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.643

Product Information

• Purity: 95%