2-chloro-N-(2-cyanoethyl)-N-methylacetamide

C6H9ClN2O — CID 2386041

IUPAC2-chloro-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CCl
InChIInChI=1S/C6H9ClN2O/c1-9(4-2-3-8)6(10)5-7/h2,4-5H2,1H3
InChIKeyWRDKFUMRPYMVET-UHFFFAOYSA-N
MW160.60 g/mol
LogP0.60
Rot. Bonds3

About 2-chloro-N-(2-cyanoethyl)-N-methylacetamide

2-chloro-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 2386041) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID2386041
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CCl
InChIInChI=1S/C6H9ClN2O/c1-9(4-2-3-8)6(10)5-7/h2,4-5H2,1H3
InChIKeyWRDKFUMRPYMVET-UHFFFAOYSA-N
XLogP0.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-dipropylacetamide
CID 219647
Propanamide, 2-chloro-N,N-diethyl-
CID 41046
2-chloro-N,N-bis(2-cyanoethyl)acetamide
CID 2386163
N-butyl-2-chloro-N-methylacetamide
CID 18936900
2-Chloro-N-ethyl-N-propylacetamide
CID 13344564
2-chloro-N-(2-cyanoethyl)-N-methylpropanamide
CID 43176454
2-chloro-N-(2-cyanoethyl)-N-ethylacetamide
CID 54592479
2-chloro-N-(2-cyanoethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 129452914
2-chloro-N-(2-cyanoethyl)-N-(2,2-difluoroethyl)acetamide
CID 129453039
2-chloro-N-(2-cyanopropyl)-N-ethyl-2-fluoroacetamide
CID 166334702
2-chloro-N-(2-cyanoethyl)-N-(2,2-dimethylpropyl)-2-fluoroacetamide
CID 166334712
2-Chloro-N-methyl-N-(1-methylpropyl)acetamide
CID 43247568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-methylacetamide (CID 2386041) is 2-chloro-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is WRDKFUMRPYMVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O/c1-9(4-2-3-8)6(10)5-7/h2,4-5H2,1H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-methylacetamide?
2-chloro-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 160.60 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 2386041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).