2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide

C12H14ClN3O — CID 104952754

IUPAC2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide
SMILESCCCC(C#N)NC(=O)c1cc(C)nc(Cl)c1
InChIInChI=1S/C12H14ClN3O/c1-3-4-10(7-14)16-12(17)9-5-8(2)15-11(13)6-9/h5-6,10H,3-4H2,1-2H3,(H,16,17)
InChIKeyPVYIVUPVENSQSB-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.47
Rot. Bonds4

About 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide

2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide (PubChem CID 104952754) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide
PubChem CID104952754
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide
SMILESCCCC(C#N)NC(=O)c1cc(C)nc(Cl)c1
InChIInChI=1S/C12H14ClN3O/c1-3-4-10(7-14)16-12(17)9-5-8(2)15-11(13)6-9/h5-6,10H,3-4H2,1-2H3,(H,16,17)
InChIKeyPVYIVUPVENSQSB-UHFFFAOYSA-N
XLogP2.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide
CID 103528396
2-chloro-6-methyl-N-[1-(2H-tetrazol-5-yl)butyl]pyridine-4-carboxamide
CID 102562004
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
2-chloro-N-ethyl-6-methylpyridine-4-carboxamide
CID 89150895
N-(1-cyanobutyl)-3,6-dimethylpyridazine-4-carboxamide
CID 113344554
N-(1-cyanobutyl)-2-methylquinoline-4-carboxamide
CID 60549944
2,6-dichloro-N-pent-1-yn-3-ylpyridine-4-carboxamide
CID 103579292
N-[(2R)-but-3-en-2-yl]-2-chloro-6-methylpyridine-4-carboxamide
CID 164555339
2-chloro-N-(3-hydroxypentyl)-6-methylpyridine-4-carboxamide
CID 113497559
2-chloro-N-hexan-3-yl-6-hydrazinylpyridine-4-carboxamide
CID 62236411
N-(1-cyanobutyl)-2,4-difluoro-5-methylbenzamide
CID 113249764
N-(1-cyanobutyl)-3-hydroxy-2-methylbenzamide
CID 82829779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide (CID 104952754) is 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide is CCCC(C#N)NC(=O)c1cc(C)nc(Cl)c1.
What is the InChIKey of 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide?
The InChIKey is PVYIVUPVENSQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-4-10(7-14)16-12(17)9-5-8(2)15-11(13)6-9/h5-6,10H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide?
2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide has a molecular weight of 251.72 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 104952754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).