ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

C12H9Cl2NO2 — CID 3103266

IUPACethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3
InChIKeyHDHAZBAICIKTCX-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.46
Rot. Bonds3

About ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate

ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 3103266) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID3103266
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Nameethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3
InChIKeyHDHAZBAICIKTCX-UHFFFAOYSA-N
XLogP3.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate (CID 3103266) is ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is HDHAZBAICIKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9(7-15)5-8-3-4-10(13)6-11(8)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate?
ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 270.12 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3103266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).