4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide

C12H14ClN3O — CID 113347503

IUPAC4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide
SMILESCCC(C)(C#N)NC(=O)c1cnc(C)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-4-12(3,7-14)16-11(17)9-6-15-8(2)5-10(9)13/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyXKGRRSXTFOMHTL-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.47
Rot. Bonds3

About 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide

4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide (PubChem CID 113347503) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide
PubChem CID113347503
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide
SMILESCCC(C)(C#N)NC(=O)c1cnc(C)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-4-12(3,7-14)16-11(17)9-6-15-8(2)5-10(9)13/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyXKGRRSXTFOMHTL-UHFFFAOYSA-N
XLogP2.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-chloro-6-methylpyridine-3-carboxamide
CID 81226013
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
4-chloro-N-(1-cyanopropyl)-6-methylpyridine-3-carboxamide
CID 103859693
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
2-[[(4-chloro-6-methylpyridine-3-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 114037129
3-chloro-N-(2-cyanobutan-2-yl)-2-fluorobenzamide
CID 80998996
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
N-(2-cyanobutan-2-yl)-2,5-dihydroxybenzamide
CID 107721985
4-chloro-N-(1-cyanocyclopentyl)-6-methylpyridine-3-carboxamide
CID 103893850
4-bromo-3-chloro-N-(2-cyanobutan-2-yl)benzamide
CID 80998085
4-chloro-6-methyl-N-(4,4,4-trifluorobutan-2-yl)pyridine-3-carboxamide
CID 113461638
4-chloro-N-(4-chlorophenyl)-6-methylpyridine-3-carboxamide
CID 81225292

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide (CID 113347503) is 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide is CCC(C)(C#N)NC(=O)c1cnc(C)cc1Cl.
What is the InChIKey of 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide?
The InChIKey is XKGRRSXTFOMHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-4-12(3,7-14)16-11(17)9-6-15-8(2)5-10(9)13/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide?
4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 251.72 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanobutan-2-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 113347503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).