methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate

C10H8N2O3 — CID 3528141

IUPACmethyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
SMILESCOC(=O)C(=O)C(C#N)c1ccccn1
InChIInChI=1S/C10H8N2O3/c1-15-10(14)9(13)7(6-11)8-4-2-3-5-12-8/h2-5,7H,1H3
InChIKeyWQYJMLLNWWBWQT-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.43
Rot. Bonds3

About methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate

methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate (PubChem CID 3528141) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
PubChem CID3528141
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Namemethyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
SMILESCOC(=O)C(=O)C(C#N)c1ccccn1
InChIInChI=1S/C10H8N2O3/c1-15-10(14)9(13)7(6-11)8-4-2-3-5-12-8/h2-5,7H,1H3
InChIKeyWQYJMLLNWWBWQT-UHFFFAOYSA-N
XLogP0.43
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
[cyano(pyridin-2-yl)methyl] methyl carbonate
CID 11252507
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
3-(4-methoxythiophen-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 79478763
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 103839482
3-(1-methylcyclopentyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908797
S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
CID 167989528
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
(2R)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253741
(2S)-2-cyano-N-prop-2-enyl-2-pyridin-2-ylacetamide
CID 97253742
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate (CID 3528141) is methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate is COC(=O)C(=O)C(C#N)c1ccccn1.
What is the InChIKey of methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate?
The InChIKey is WQYJMLLNWWBWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-10(14)9(13)7(6-11)8-4-2-3-5-12-8/h2-5,7H,1H3.
What are the key properties of methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate?
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate has a molecular weight of 204.18 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 3528141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).