2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide

C13H15ClN2O — CID 103528396

IUPAC2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide
SMILESC#CC(CCC)NC(=O)c1cc(C)nc(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-4-6-11(5-2)16-13(17)10-7-9(3)15-12(14)8-10/h2,7-8,11H,4,6H2,1,3H3,(H,16,17)
InChIKeyCEGSPXIGRFJEOQ-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.58
Rot. Bonds4

About 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide

2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide (PubChem CID 103528396) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide
PubChem CID103528396
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide
SMILESC#CC(CCC)NC(=O)c1cc(C)nc(Cl)c1
InChIInChI=1S/C13H15ClN2O/c1-4-6-11(5-2)16-13(17)10-7-9(3)15-12(14)8-10/h2,7-8,11H,4,6H2,1,3H3,(H,16,17)
InChIKeyCEGSPXIGRFJEOQ-UHFFFAOYSA-N
XLogP2.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1-cyanobutyl)-6-methylpyridine-4-carboxamide
CID 104952754
2,6-dichloro-N-pent-1-yn-3-ylpyridine-4-carboxamide
CID 103579292
2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
CID 106228697
2-chloro-6-methyl-N-[1-(2H-tetrazol-5-yl)butyl]pyridine-4-carboxamide
CID 102562004
3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
CID 114160355
N-hex-1-yn-3-yl-5-methylpyridine-3-carboxamide
CID 103529100
2-chloro-N-ethyl-6-methylpyridine-4-carboxamide
CID 89150895
N-hex-1-yn-3-yl-6-methylpyridine-2-carboxamide
CID 103528407
2,6-dichloro-N-pent-4-yn-2-ylpyridine-4-carboxamide
CID 115661799
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide (CID 103528396) is 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide is C#CC(CCC)NC(=O)c1cc(C)nc(Cl)c1.
What is the InChIKey of 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide?
The InChIKey is CEGSPXIGRFJEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-4-6-11(5-2)16-13(17)10-7-9(3)15-12(14)8-10/h2,7-8,11H,4,6H2,1,3H3,(H,16,17).
What are the key properties of 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide?
2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide has a molecular weight of 250.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-hex-1-yn-3-yl-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 103528396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).