ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate

C12H11Cl2NO2 — CID 10978585

IUPACethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate
SMILESCCOC(=O)CC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO2/c1-2-17-12(16)6-9(7-15)8-3-4-10(13)11(14)5-8/h3-5,9H,2,6H2,1H3
InChIKeyURZIWQQFAJQHKQ-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.55
Rot. Bonds4

About ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate

ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate (PubChem CID 10978585) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate
PubChem CID10978585
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Nameethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate
SMILESCCOC(=O)CC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO2/c1-2-17-12(16)6-9(7-15)8-3-4-10(13)11(14)5-8/h3-5,9H,2,6H2,1H3
InChIKeyURZIWQQFAJQHKQ-UHFFFAOYSA-N
XLogP3.55
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate?
The IUPAC name of ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate (CID 10978585) is ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate is CCOC(=O)CC(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate?
The InChIKey is URZIWQQFAJQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-2-17-12(16)6-9(7-15)8-3-4-10(13)11(14)5-8/h3-5,9H,2,6H2,1H3.
What are the key properties of ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate?
ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate has a molecular weight of 272.13 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 10978585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).