2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide

C8H12Cl2N2O — CID 21403873

IUPAC2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide
SMILESCCCN(C(=O)C(Cl)Cl)C(C)C#N
InChIInChI=1S/C8H12Cl2N2O/c1-3-4-12(6(2)5-11)8(13)7(9)10/h6-7H,3-4H2,1-2H3
InChIKeyZWFROXLLFMHLSF-UHFFFAOYSA-N
MW223.10 g/mol
LogP1.94
Rot. Bonds4

About 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide

2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide (PubChem CID 21403873) has the molecular formula C8H12Cl2N2O and a molecular weight of 223.10 g/mol. Its IUPAC name is 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide.

Molecular Properties

Compound Name2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide
PubChem CID21403873
Molecular FormulaC8H12Cl2N2O
Molecular Weight223.10 g/mol
Exact Mass222.03
IUPAC Name2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide
SMILESCCCN(C(=O)C(Cl)Cl)C(C)C#N
InChIInChI=1S/C8H12Cl2N2O/c1-3-4-12(6(2)5-11)8(13)7(9)10/h6-7H,3-4H2,1-2H3
InChIKeyZWFROXLLFMHLSF-UHFFFAOYSA-N
XLogP1.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 51.94
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 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide?
The IUPAC name of 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide (CID 21403873) is 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide.
What is the SMILES notation for 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide?
The canonical SMILES for 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide is CCCN(C(=O)C(Cl)Cl)C(C)C#N.
What is the InChIKey of 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide?
The InChIKey is ZWFROXLLFMHLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2N2O/c1-3-4-12(6(2)5-11)8(13)7(9)10/h6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide?
2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide has a molecular weight of 223.10 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide is sourced from PubChem (CID 21403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).