ethyl (2S)-2-cyano-2-pyridin-3-ylacetate

C10H10N2O2 — CID 86324961

IUPACethyl (2S)-2-cyano-2-pyridin-3-ylacetate
SMILESCCOC(=O)[C@H](C#N)c1cccnc1
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)9(6-11)8-4-3-5-12-7-8/h3-5,7,9H,2H2,1H3/t9-/m1/s1
InChIKeyHIUYWGBJSNFGKT-SECBINFHSA-N
MW190.20 g/mol
LogP1.25
Rot. Bonds3

About ethyl (2S)-2-cyano-2-pyridin-3-ylacetate

ethyl (2S)-2-cyano-2-pyridin-3-ylacetate (PubChem CID 86324961) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-pyridin-3-ylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-pyridin-3-ylacetate
PubChem CID86324961
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Nameethyl (2S)-2-cyano-2-pyridin-3-ylacetate
SMILESCCOC(=O)[C@H](C#N)c1cccnc1
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)9(6-11)8-4-3-5-12-7-8/h3-5,7,9H,2H2,1H3/t9-/m1/s1
InChIKeyHIUYWGBJSNFGKT-SECBINFHSA-N
XLogP1.25
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
4,4-dimethyl-3-oxo-2-pyridin-3-ylhexanenitrile
CID 80523756
ethyl 4-[(R)-cyano(pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 129362508
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
3-oxo-2-pyridin-3-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80523694
3-(3-methylfuran-2-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523816
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-pyridin-3-ylacetate?
The IUPAC name of ethyl (2S)-2-cyano-2-pyridin-3-ylacetate (CID 86324961) is ethyl (2S)-2-cyano-2-pyridin-3-ylacetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-pyridin-3-ylacetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-pyridin-3-ylacetate is CCOC(=O)[C@H](C#N)c1cccnc1.
What is the InChIKey of ethyl (2S)-2-cyano-2-pyridin-3-ylacetate?
The InChIKey is HIUYWGBJSNFGKT-SECBINFHSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-2-14-10(13)9(6-11)8-4-3-5-12-7-8/h3-5,7,9H,2H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-pyridin-3-ylacetate?
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate has a molecular weight of 190.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-pyridin-3-ylacetate is sourced from PubChem (CID 86324961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).