ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate

C17H16N2O3 — CID 82099457

IUPACethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(C)ccc(C#N)c2=O)cc1
InChIInChI=1S/C17H16N2O3/c1-3-22-17(21)14-8-5-13(6-9-14)11-19-12(2)4-7-15(10-18)16(19)20/h4-9H,3,11H2,1-2H3
InChIKeyIJWFQBYFLXGULN-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.25
Rot. Bonds4

About ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate

ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate (PubChem CID 82099457) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate
PubChem CID82099457
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Nameethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2c(C)ccc(C#N)c2=O)cc1
InChIInChI=1S/C17H16N2O3/c1-3-22-17(21)14-8-5-13(6-9-14)11-19-12(2)4-7-15(10-18)16(19)20/h4-9H,3,11H2,1-2H3
InChIKeyIJWFQBYFLXGULN-UHFFFAOYSA-N
XLogP2.25
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-cyano-6-methyl-2-oxopyridine-1-carboxylate
CID 173376688
ethyl 3-amino-1-[(4-ethoxycarbonylphenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754757
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 82099388
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072990
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
1-[(2-cyano-4-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072766
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N-methylacetamide
CID 82099506
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N-methyl-N-propan-2-ylacetamide
CID 107072952
4-[(3-acetyl-6-methyl-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82064795
6-methyl-1-(3-methylbut-2-enyl)-2-oxopyridine-3-carbonitrile
CID 107072857
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 106439931
5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82147473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate?
The IUPAC name of ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate (CID 82099457) is ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate?
The canonical SMILES for ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate is CCOC(=O)c1ccc(Cn2c(C)ccc(C#N)c2=O)cc1.
What is the InChIKey of ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate?
The InChIKey is IJWFQBYFLXGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-22-17(21)14-8-5-13(6-9-14)11-19-12(2)4-7-15(10-18)16(19)20/h4-9H,3,11H2,1-2H3.
What are the key properties of ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate?
ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate has a molecular weight of 296.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-6-methyl-2-oxo-1-pyridinyl)methyl]benzoate is sourced from PubChem (CID 82099457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).