diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate

C15H20N2O4 — CID 91185825

IUPACdiethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(C)nc1C)C(=O)OCC
InChIInChI=1S/C15H20N2O4/c1-5-20-14(18)12(15(19)21-6-2)9-16-13-8-7-10(3)17-11(13)4/h7-9,12H,5-6H2,1-4H3/b16-9+
InChIKeyZOZAPNGFMSUSQM-CXUHLZMHSA-N
MW292.34 g/mol
LogP2.14
Rot. Bonds6

About diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate

diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate (PubChem CID 91185825) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate
PubChem CID91185825
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namediethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(C)nc1C)C(=O)OCC
InChIInChI=1S/C15H20N2O4/c1-5-20-14(18)12(15(19)21-6-2)9-16-13-8-7-10(3)17-11(13)4/h7-9,12H,5-6H2,1-4H3/b16-9+
InChIKeyZOZAPNGFMSUSQM-CXUHLZMHSA-N
XLogP2.14
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.14
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-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate (CID 91185825) is diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(C)nc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate?
The InChIKey is ZOZAPNGFMSUSQM-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-5-20-14(18)12(15(19)21-6-2)9-16-13-8-7-10(3)17-11(13)4/h7-9,12H,5-6H2,1-4H3/b16-9+.
What are the key properties of diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate?
diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate has a molecular weight of 292.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,6-dimethyl-3-pyridinyl)iminomethyl]propanedioate is sourced from PubChem (CID 91185825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).