ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate

C13H9ClN2O2 — CID 118141046

IUPACethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate
SMILESCCOC(=O)C(=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O2/c1-2-18-13(17)12(10(7-15)8-16)9-3-5-11(14)6-4-9/h3-6H,2H2,1H3
InChIKeyOCXBUONTCPOASH-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.70
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate

ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate (PubChem CID 118141046) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate
PubChem CID118141046
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Nameethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate
SMILESCCOC(=O)C(=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H9ClN2O2/c1-2-18-13(17)12(10(7-15)8-16)9-3-5-11(14)6-4-9/h3-6H,2H2,1H3
InChIKeyOCXBUONTCPOASH-UHFFFAOYSA-N
XLogP2.70
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate (CID 118141046) is ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate is CCOC(=O)C(=C(C#N)C#N)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate?
The InChIKey is OCXBUONTCPOASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c1-2-18-13(17)12(10(7-15)8-16)9-3-5-11(14)6-4-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate?
ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate has a molecular weight of 260.68 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-3,3-dicyanoprop-2-enoate is sourced from PubChem (CID 118141046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).