2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide

C11H10Cl2N2O — CID 166415045

IUPAC2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide
SMILESCCN(C(=O)CCl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10Cl2N2O/c1-2-15(11(16)6-12)9-4-3-8(7-14)10(13)5-9/h3-5H,2,6H2,1H3
InChIKeyXOCHOGVAUBDNLW-UHFFFAOYSA-N
MW257.12 g/mol
LogP2.80
Rot. Bonds3

About 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide

2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide (PubChem CID 166415045) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide
PubChem CID166415045
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide
SMILESCCN(C(=O)CCl)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10Cl2N2O/c1-2-15(11(16)6-12)9-4-3-8(7-14)10(13)5-9/h3-5H,2,6H2,1H3
InChIKeyXOCHOGVAUBDNLW-UHFFFAOYSA-N
XLogP2.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide?
The IUPAC name of 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide (CID 166415045) is 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide.
What is the SMILES notation for 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide?
The canonical SMILES for 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide is CCN(C(=O)CCl)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide?
The InChIKey is XOCHOGVAUBDNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-2-15(11(16)6-12)9-4-3-8(7-14)10(13)5-9/h3-5H,2,6H2,1H3.
What are the key properties of 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide?
2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide has a molecular weight of 257.12 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-4-cyanophenyl)-N-ethylacetamide is sourced from PubChem (CID 166415045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).