2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide

C12H12BrClN2O2 — CID 2213840

IUPAC2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O2/c1-16(6-2-5-15)12(17)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyLBCKDMSITWANSS-UHFFFAOYSA-N
MW331.60 g/mol
LogP2.85
Rot. Bonds5

About 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide

2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 2213840) has the molecular formula C12H12BrClN2O2 and a molecular weight of 331.60 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID2213840
Molecular FormulaC12H12BrClN2O2
Molecular Weight331.60 g/mol
Exact Mass329.98
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClN2O2/c1-16(6-2-5-15)12(17)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyLBCKDMSITWANSS-UHFFFAOYSA-N
XLogP2.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide (CID 2213840) is 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is LBCKDMSITWANSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O2/c1-16(6-2-5-15)12(17)8-18-11-4-3-9(13)7-10(11)14/h3-4,7H,2,6,8H2,1H3.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide?
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 331.60 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 2213840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).