[1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate

C12H10ClFN2O2 — CID 91355573

IUPAC[1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate
SMILESCCNC(=O)OC(=CC#N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-2-16-12(17)18-11(5-6-15)9-4-3-8(14)7-10(9)13/h3-5,7H,2H2,1H3,(H,16,17)
InChIKeyKLVCOPMYSHZPHN-UHFFFAOYSA-N
MW268.68 g/mol
LogP3.09
Rot. Bonds3

About [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate

[1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate (PubChem CID 91355573) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate
PubChem CID91355573
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name[1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate
SMILESCCNC(=O)OC(=CC#N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-2-16-12(17)18-11(5-6-15)9-4-3-8(14)7-10(9)13/h3-5,7H,2H2,1H3,(H,16,17)
InChIKeyKLVCOPMYSHZPHN-UHFFFAOYSA-N
XLogP3.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate?
The IUPAC name of [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate (CID 91355573) is [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate.
What is the SMILES notation for [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate?
The canonical SMILES for [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate is CCNC(=O)OC(=CC#N)c1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate?
The InChIKey is KLVCOPMYSHZPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-2-16-12(17)18-11(5-6-15)9-4-3-8(14)7-10(9)13/h3-5,7H,2H2,1H3,(H,16,17).
What are the key properties of [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate?
[1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate has a molecular weight of 268.68 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluorophenyl)-2-cyanoethenyl] N-ethylcarbamate is sourced from PubChem (CID 91355573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).