diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate

C15H16N2O4 — CID 51525112

IUPACdiethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(C#N)cc1)C(=O)OCC
InChIInChI=1S/C15H16N2O4/c1-3-20-14(18)13(15(19)21-4-2)10-17-12-7-5-11(9-16)6-8-12/h5-8,10,13H,3-4H2,1-2H3/b17-10+
InChIKeyXOMIRXQJZBJGOD-LICLKQGHSA-N
MW288.30 g/mol
LogP2.00
Rot. Bonds6

About diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate

diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate (PubChem CID 51525112) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate
PubChem CID51525112
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namediethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(C#N)cc1)C(=O)OCC
InChIInChI=1S/C15H16N2O4/c1-3-20-14(18)13(15(19)21-4-2)10-17-12-7-5-11(9-16)6-8-12/h5-8,10,13H,3-4H2,1-2H3/b17-10+
InChIKeyXOMIRXQJZBJGOD-LICLKQGHSA-N
XLogP2.00
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate (CID 51525112) is diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(C#N)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate?
The InChIKey is XOMIRXQJZBJGOD-LICLKQGHSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-20-14(18)13(15(19)21-4-2)10-17-12-7-5-11(9-16)6-8-12/h5-8,10,13H,3-4H2,1-2H3/b17-10+.
What are the key properties of diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate?
diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate has a molecular weight of 288.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-cyanophenyl)iminomethyl]propanedioate is sourced from PubChem (CID 51525112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).