2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide

C8H10Cl2N2O — CID 70547802

IUPAC2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide
SMILESCCN(C(=O)C(Cl)Cl)C1(C#N)CC1
InChIInChI=1S/C8H10Cl2N2O/c1-2-12(7(13)6(9)10)8(5-11)3-4-8/h6H,2-4H2,1H3
InChIKeyXPEYCEAVXCQBFM-UHFFFAOYSA-N
MW221.09 g/mol
LogP1.69
Rot. Bonds3

About 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide

2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide (PubChem CID 70547802) has the molecular formula C8H10Cl2N2O and a molecular weight of 221.09 g/mol. Its IUPAC name is 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide.

Molecular Properties

Compound Name2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide
PubChem CID70547802
Molecular FormulaC8H10Cl2N2O
Molecular Weight221.09 g/mol
Exact Mass220.02
IUPAC Name2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide
SMILESCCN(C(=O)C(Cl)Cl)C1(C#N)CC1
InChIInChI=1S/C8H10Cl2N2O/c1-2-12(7(13)6(9)10)8(5-11)3-4-8/h6H,2-4H2,1H3
InChIKeyXPEYCEAVXCQBFM-UHFFFAOYSA-N
XLogP1.69
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.69
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-cyanocyclopropyl)-N-ethylacetamide?
The IUPAC name of 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide (CID 70547802) is 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide.
What is the SMILES notation for 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide?
The canonical SMILES for 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide is CCN(C(=O)C(Cl)Cl)C1(C#N)CC1.
What is the InChIKey of 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide?
The InChIKey is XPEYCEAVXCQBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O/c1-2-12(7(13)6(9)10)8(5-11)3-4-8/h6H,2-4H2,1H3.
What are the key properties of 2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide?
2,2-dichloro-N-(1-cyanocyclopropyl)-N-ethylacetamide has a molecular weight of 221.09 g/mol, XLogP of 1.69, 3 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-cyanocyclopropyl)-N-ethylacetamide is sourced from PubChem (CID 70547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).