1,3-diethyl 2-(2-chloro-4-nitrobenzoyl)propanedioate

• ChemBase ID: 248641
• Molecular Formular: C14H14ClNO7
• Molecular Mass: 343.71646
• Monoisotopic Mass: 343.04587947
• SMILES: C(=O)(C(C(=O)OCC)C(=O)OCC)c1c(cc([N+](=O)[O-])cc1)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccc(cc1Cl)[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C14H14ClNO7/c1-3-22-13(18)11(14(19)23-4-2)12(17)9-6-5-8(16(20)21)7-10(9)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: FACUTGGVJXDNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-chloro-4-nitrobenzoyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-chloro-4-nitrobenzoyl)propanedioate
• Synonyms: 1,3-diethyl 2-(2-chloro-4-nitrobenzoyl)propanedioate

Database IDs

• PubChem SID: 164304551
• PubChem CID: 71758545

CALCULATED PROPERTIES

• Acid pKa: 3.9314187
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2392522
• LogD (pH = 7.4): 0.6260637
• Log P: 2.7072334
• Molar Refractivity: 80.2615 cm^3
• Polarizability: 30.658155 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%