diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate

C15H16ClNO4 — CID 11077762

IUPACdiethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate
SMILESCCOC(=O)C(CC#N)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO4/c1-3-20-13(18)15(9-10-17,14(19)21-4-2)11-5-7-12(16)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeySVTGFAFFZIMYQQ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.62
Rot. Bonds6

About diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate

diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate (PubChem CID 11077762) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate
PubChem CID11077762
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Namediethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate
SMILESCCOC(=O)C(CC#N)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO4/c1-3-20-13(18)15(9-10-17,14(19)21-4-2)11-5-7-12(16)8-6-11/h5-8H,3-4,9H2,1-2H3
InChIKeySVTGFAFFZIMYQQ-UHFFFAOYSA-N
XLogP2.62
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate?
The IUPAC name of diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate (CID 11077762) is diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate?
The canonical SMILES for diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate is CCOC(=O)C(CC#N)(C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate?
The InChIKey is SVTGFAFFZIMYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-3-20-13(18)15(9-10-17,14(19)21-4-2)11-5-7-12(16)8-6-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate?
diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate has a molecular weight of 309.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-chlorophenyl)-2-(cyanomethyl)propanedioate is sourced from PubChem (CID 11077762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).