2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate

C13H16N2O4 — CID 82099431

IUPAC2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate
SMILESCOCCOC(=O)C(C)n1c(C)ccc(C#N)c1=O
InChIInChI=1S/C13H16N2O4/c1-9-4-5-11(8-14)12(16)15(9)10(2)13(17)19-7-6-18-3/h4-5,10H,6-7H2,1-3H3
InChIKeyXCZQIKLRXFQINQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.78
Rot. Bonds5

About 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate

2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate (PubChem CID 82099431) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate.

Molecular Properties

Compound Name2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate
PubChem CID82099431
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate
SMILESCOCCOC(=O)C(C)n1c(C)ccc(C#N)c1=O
InChIInChI=1S/C13H16N2O4/c1-9-4-5-11(8-14)12(16)15(9)10(2)13(17)19-7-6-18-3/h4-5,10H,6-7H2,1-3H3
InChIKeyXCZQIKLRXFQINQ-UHFFFAOYSA-N
XLogP0.78
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate?
The IUPAC name of 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate (CID 82099431) is 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate.
What is the SMILES notation for 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate?
The canonical SMILES for 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate is COCCOC(=O)C(C)n1c(C)ccc(C#N)c1=O.
What is the InChIKey of 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate?
The InChIKey is XCZQIKLRXFQINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9-4-5-11(8-14)12(16)15(9)10(2)13(17)19-7-6-18-3/h4-5,10H,6-7H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate?
2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate has a molecular weight of 264.28 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)propanoate is sourced from PubChem (CID 82099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).