ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate

C12H9Cl2NO3 — CID 99079667

IUPACethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2NO3/c1-2-18-12(17)9(6-15)11(16)8-4-3-7(13)5-10(8)14/h3-5,9H,2H2,1H3/t9-/m0/s1
InChIKeyUKLIRLXUWSYHMV-VIFPVBQESA-N
MW286.11 g/mol
LogP2.88
Rot. Bonds4

About ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate

ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate (PubChem CID 99079667) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
PubChem CID99079667
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Nameethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2NO3/c1-2-18-12(17)9(6-15)11(16)8-4-3-7(13)5-10(8)14/h3-5,9H,2H2,1H3/t9-/m0/s1
InChIKeyUKLIRLXUWSYHMV-VIFPVBQESA-N
XLogP2.88
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-[2-[(2,4-dichlorophenyl)methylsulfamoyl]phenyl]-3-oxopropanoate
CID 10411679
diethyl 2-(2,4-dichlorobenzoyl)pentanedioate
CID 10473716
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
ethyl 2-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43801775
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879
1-(2,4-dichlorophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923109
1-(2,4-dichlorophenyl)-2-(2-ethoxyethoxy)propan-1-one
CID 43798400
1-(2,4-dichlorophenyl)-2,4,4-trihydroxybutan-1-one
CID 141279955
3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285129

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate (CID 99079667) is ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate is CCOC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate?
The InChIKey is UKLIRLXUWSYHMV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)9(6-15)11(16)8-4-3-7(13)5-10(8)14/h3-5,9H,2H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate?
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate has a molecular weight of 286.11 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 99079667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).