ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate

C11H10ClNO2 — CID 86312949

IUPACethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
SMILESCCOC(=O)[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyYRJLGZCWCQCFIC-SNVBAGLBSA-N
MW223.66 g/mol
LogP2.51
Rot. Bonds3

About ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate

ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate (PubChem CID 86312949) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
PubChem CID86312949
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Nameethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
SMILESCCOC(=O)[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyYRJLGZCWCQCFIC-SNVBAGLBSA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate?
The IUPAC name of ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate (CID 86312949) is ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate is CCOC(=O)[C@H](C#N)c1cccc(Cl)c1.
What is the InChIKey of ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate?
The InChIKey is YRJLGZCWCQCFIC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate?
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate has a molecular weight of 223.66 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate is sourced from PubChem (CID 86312949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).