2-chloro-N,N-bis(2-cyanoethyl)acetamide

C8H10ClN3O — CID 2386163

IUPAC2-chloro-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CCl
InChIInChI=1S/C8H10ClN3O/c9-7-8(13)12(5-1-3-10)6-2-4-11/h1-2,5-7H2
InChIKeyORVDFMDHUPJELP-UHFFFAOYSA-N
MW199.64 g/mol
LogP0.88
Rot. Bonds5

About 2-chloro-N,N-bis(2-cyanoethyl)acetamide

2-chloro-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 2386163) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-cyanoethyl)acetamide
PubChem CID2386163
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name2-chloro-N,N-bis(2-cyanoethyl)acetamide
SMILESN#CCCN(CCC#N)C(=O)CCl
InChIInChI=1S/C8H10ClN3O/c9-7-8(13)12(5-1-3-10)6-2-4-11/h1-2,5-7H2
InChIKeyORVDFMDHUPJELP-UHFFFAOYSA-N
XLogP0.88
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
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-(2-cyanoethyl)-N-methylacetamide
CID 2386041
N-(2-chloroacetyl)-N-(2-cyanoethyl)carbamoyl chloride
CID 20221436
2,2-dichloro-N-(1-cyanoethyl)-N-propylacetamide
CID 21403873
2-chloro-N-methyl-N-propylacetamide
CID 23087406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)acetamide (CID 2386163) is 2-chloro-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-chloro-N,N-bis(2-cyanoethyl)acetamide is N#CCCN(CCC#N)C(=O)CCl.
What is the InChIKey of 2-chloro-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is ORVDFMDHUPJELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O/c9-7-8(13)12(5-1-3-10)6-2-4-11/h1-2,5-7H2.
What are the key properties of 2-chloro-N,N-bis(2-cyanoethyl)acetamide?
2-chloro-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 199.64 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 2386163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).