diethyl 2-[cyano(phenyl)methyl]propanedioate

C15H17NO4 — CID 658508

IUPACdiethyl 2-[cyano(phenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C#N)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3
InChIKeyOCBLUPJLUUEJLO-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.04
Rot. Bonds6

About diethyl 2-[cyano(phenyl)methyl]propanedioate

diethyl 2-[cyano(phenyl)methyl]propanedioate (PubChem CID 658508) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is diethyl 2-[cyano(phenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[cyano(phenyl)methyl]propanedioate
PubChem CID658508
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namediethyl 2-[cyano(phenyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C#N)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3
InChIKeyOCBLUPJLUUEJLO-UHFFFAOYSA-N
XLogP2.04
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.04
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-[cyano(phenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[cyano(phenyl)methyl]propanedioate (CID 658508) is diethyl 2-[cyano(phenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[cyano(phenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[cyano(phenyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C#N)c1ccccc1.
What is the InChIKey of diethyl 2-[cyano(phenyl)methyl]propanedioate?
The InChIKey is OCBLUPJLUUEJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[cyano(phenyl)methyl]propanedioate?
diethyl 2-[cyano(phenyl)methyl]propanedioate has a molecular weight of 275.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[cyano(phenyl)methyl]propanedioate is sourced from PubChem (CID 658508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).