2-chloro-N-(1-cyanoethyl)-N-propylacetamide

C8H13ClN2O — CID 71394644

IUPAC2-chloro-N-(1-cyanoethyl)-N-propylacetamide
SMILESCCCN(C(=O)CCl)C(C)C#N
InChIInChI=1S/C8H13ClN2O/c1-3-4-11(7(2)6-10)8(12)5-9/h7H,3-5H2,1-2H3
InChIKeyBAHABSZSFIJIDP-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.38
Rot. Bonds4

About 2-chloro-N-(1-cyanoethyl)-N-propylacetamide

2-chloro-N-(1-cyanoethyl)-N-propylacetamide (PubChem CID 71394644) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanoethyl)-N-propylacetamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanoethyl)-N-propylacetamide
PubChem CID71394644
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name2-chloro-N-(1-cyanoethyl)-N-propylacetamide
SMILESCCCN(C(=O)CCl)C(C)C#N
InChIInChI=1S/C8H13ClN2O/c1-3-4-11(7(2)6-10)8(12)5-9/h7H,3-5H2,1-2H3
InChIKeyBAHABSZSFIJIDP-UHFFFAOYSA-N
XLogP1.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.38
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-(1-cyanoethyl)-N-propylacetamide?
The IUPAC name of 2-chloro-N-(1-cyanoethyl)-N-propylacetamide (CID 71394644) is 2-chloro-N-(1-cyanoethyl)-N-propylacetamide.
What is the SMILES notation for 2-chloro-N-(1-cyanoethyl)-N-propylacetamide?
The canonical SMILES for 2-chloro-N-(1-cyanoethyl)-N-propylacetamide is CCCN(C(=O)CCl)C(C)C#N.
What is the InChIKey of 2-chloro-N-(1-cyanoethyl)-N-propylacetamide?
The InChIKey is BAHABSZSFIJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-3-4-11(7(2)6-10)8(12)5-9/h7H,3-5H2,1-2H3.
What are the key properties of 2-chloro-N-(1-cyanoethyl)-N-propylacetamide?
2-chloro-N-(1-cyanoethyl)-N-propylacetamide has a molecular weight of 188.66 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanoethyl)-N-propylacetamide is sourced from PubChem (CID 71394644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).