ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate

C13H10Cl2N2O2 — CID 131847806

IUPACethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
SMILESCCOC(=O)C(C#N)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O2/c1-2-19-13(18)10(7-17)9(6-16)8-3-4-11(14)12(15)5-8/h3-5,9-10H,2H2,1H3
InChIKeyHFPCSCHEODJLTA-UHFFFAOYSA-N
MW297.14 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate

ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate (PubChem CID 131847806) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
PubChem CID131847806
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Nameethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
SMILESCCOC(=O)C(C#N)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O2/c1-2-19-13(18)10(7-17)9(6-16)8-3-4-11(14)12(15)5-8/h3-5,9-10H,2H2,1H3
InChIKeyHFPCSCHEODJLTA-UHFFFAOYSA-N
XLogP3.30
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
CID 129386184
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 2-[cyano-(3,4-dichlorophenyl)methyl]-3-(oxan-3-yloxy)butanoate
CID 67635051
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 2-(butan-2-ylamino)-2-(3,4-dichlorophenyl)acetate
CID 54908339
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
acetonitrile;ethyl 2-amino-2-(3,4-dichlorophenyl)acetate;ethyl 2-(benzylideneamino)-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 161404435
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate?
The IUPAC name of ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate (CID 131847806) is ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate is CCOC(=O)C(C#N)C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate?
The InChIKey is HFPCSCHEODJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c1-2-19-13(18)10(7-17)9(6-16)8-3-4-11(14)12(15)5-8/h3-5,9-10H,2H2,1H3.
What are the key properties of ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate?
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate has a molecular weight of 297.14 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 131847806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).