2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide

C10H17ClN2O — CID 156853212

IUPAC2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide
SMILESCCC(CC)N(CCC#N)C(=O)CCl
InChIInChI=1S/C10H17ClN2O/c1-3-9(4-2)13(7-5-6-12)10(14)8-11/h9H,3-5,7-8H2,1-2H3
InChIKeyQNYXFSISFDTZGU-UHFFFAOYSA-N
MW216.71 g/mol
LogP2.16
Rot. Bonds6

About 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide

2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide (PubChem CID 156853212) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide
PubChem CID156853212
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide
SMILESCCC(CC)N(CCC#N)C(=O)CCl
InChIInChI=1S/C10H17ClN2O/c1-3-9(4-2)13(7-5-6-12)10(14)8-11/h9H,3-5,7-8H2,1-2H3
InChIKeyQNYXFSISFDTZGU-UHFFFAOYSA-N
XLogP2.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.16
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-(2-cyanoethyl)-N-pentan-3-ylacetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide (CID 156853212) is 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide is CCC(CC)N(CCC#N)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide?
The InChIKey is QNYXFSISFDTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-3-9(4-2)13(7-5-6-12)10(14)8-11/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide?
2-chloro-N-(2-cyanoethyl)-N-pentan-3-ylacetamide has a molecular weight of 216.71 g/mol, XLogP of 2.16, 6 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-pentan-3-ylacetamide is sourced from PubChem (CID 156853212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).