2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide

C12H14ClN3O — CID 113379723

IUPAC2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide
SMILESCCc1cc(C(=O)N(C)CCC#N)cc(Cl)n1
InChIInChI=1S/C12H14ClN3O/c1-3-10-7-9(8-11(13)15-10)12(17)16(2)6-4-5-14/h7-8H,3-4,6H2,1-2H3
InChIKeyDKSAFQIQFMXHGU-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.28
Rot. Bonds4

About 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide

2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide (PubChem CID 113379723) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide
PubChem CID113379723
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide
SMILESCCc1cc(C(=O)N(C)CCC#N)cc(Cl)n1
InChIInChI=1S/C12H14ClN3O/c1-3-10-7-9(8-11(13)15-10)12(17)16(2)6-4-5-14/h7-8H,3-4,6H2,1-2H3
InChIKeyDKSAFQIQFMXHGU-UHFFFAOYSA-N
XLogP2.28
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide (CID 113379723) is 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide is CCc1cc(C(=O)N(C)CCC#N)cc(Cl)n1.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide?
The InChIKey is DKSAFQIQFMXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-10-7-9(8-11(13)15-10)12(17)16(2)6-4-5-14/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide?
2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide has a molecular weight of 251.72 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-6-ethyl-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 113379723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).