methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate

C12H14N2O4 — CID 3651137

IUPACmethyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate
SMILESCOCc1cc(C)n(CC(=O)OC)c(=O)c1C#N
InChIInChI=1S/C12H14N2O4/c1-8-4-9(7-17-2)10(5-13)12(16)14(8)6-11(15)18-3/h4H,6-7H2,1-3H3
InChIKeyPPKNBAKSTIILTI-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.35
Rot. Bonds4

About methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate

methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate (PubChem CID 3651137) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate
PubChem CID3651137
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate
SMILESCOCc1cc(C)n(CC(=O)OC)c(=O)c1C#N
InChIInChI=1S/C12H14N2O4/c1-8-4-9(7-17-2)10(5-13)12(16)14(8)6-11(15)18-3/h4H,6-7H2,1-3H3
InChIKeyPPKNBAKSTIILTI-UHFFFAOYSA-N
XLogP0.35
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate (CID 3651137) is methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate is COCc1cc(C)n(CC(=O)OC)c(=O)c1C#N.
What is the InChIKey of methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate?
The InChIKey is PPKNBAKSTIILTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-4-9(7-17-2)10(5-13)12(16)14(8)6-11(15)18-3/h4H,6-7H2,1-3H3.
What are the key properties of methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate?
methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate has a molecular weight of 250.25 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 3651137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).