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

C12H14ClN3O — CID 61040490

IUPAC2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1cccnc1Cl
InChIInChI=1S/C12H14ClN3O/c1-9(2)16(8-4-6-14)12(17)10-5-3-7-15-11(10)13/h3,5,7,9H,4,8H2,1-2H3
InChIKeyKTXCXLKCRLJCSH-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.50
Rot. Bonds4

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

2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 61040490) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
PubChem CID61040490
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)N(CCC#N)C(=O)c1cccnc1Cl
InChIInChI=1S/C12H14ClN3O/c1-9(2)16(8-4-6-14)12(17)10-5-3-7-15-11(10)13/h3,5,7,9H,4,8H2,1-2H3
InChIKeyKTXCXLKCRLJCSH-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

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 81225108
N-(2-cyanoethyl)-N-propan-2-ylquinoxaline-5-carboxamide
CID 104578300
2-chloro-N-(2-cyanoethyl)-N-propan-2-ylfuran-3-carboxamide
CID 106684802
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
4-bromo-2-chloro-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 54996542
N-(2-cyanoethyl)-5-methyl-N-propan-2-ylpyrazine-2-carboxamide
CID 103636019
N-(2-cyanoethyl)-2-(ethylamino)-3-fluoro-N-propan-2-ylpyridine-4-carboxamide
CID 105385760
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
2-chloro-N-(2-cyanoethyl)-N-[(1R)-1-cyclopropylethyl]benzamide
CID 95323356
5-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 54917156
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide (CID 61040490) is 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(CCC#N)C(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
The InChIKey is KTXCXLKCRLJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-9(2)16(8-4-6-14)12(17)10-5-3-7-15-11(10)13/h3,5,7,9H,4,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide?
2-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 2-chloro-N-(2-cyanoethyl)-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 61040490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).