4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide

C12H14ClN3O — CID 81225108

IUPAC4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1cnccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-9(2)16(7-3-5-14)12(17)10-8-15-6-4-11(10)13/h4,6,8-9H,3,7H2,1-2H3
InChIKeyWKIKYFSVMIUZLI-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.50
Rot. Bonds4

About 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide

4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 81225108) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
PubChem CID81225108
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1cnccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-9(2)16(7-3-5-14)12(17)10-8-15-6-4-11(10)13/h4,6,8-9H,3,7H2,1-2H3
InChIKeyWKIKYFSVMIUZLI-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide (CID 81225108) is 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(CCC#N)C(=O)c1cnccc1Cl.
What is the InChIKey of 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is WKIKYFSVMIUZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-9(2)16(7-3-5-14)12(17)10-8-15-6-4-11(10)13/h4,6,8-9H,3,7H2,1-2H3.
What are the key properties of 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 251.72 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 81225108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).