3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide

C12H12Cl2N2O — CID 103758152

IUPAC3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide
SMILESC#CCCCCNC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-2-3-4-5-8-15-12(17)11-9(13)6-7-10(14)16-11/h1,6-7H,3-5,8H2,(H,15,17)
InChIKeyQFKZTHQPFGYBJP-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.92
Rot. Bonds5

About 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide

3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide (PubChem CID 103758152) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide
PubChem CID103758152
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide
SMILESC#CCCCCNC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-2-3-4-5-8-15-12(17)11-9(13)6-7-10(14)16-11/h1,6-7H,3-5,8H2,(H,15,17)
InChIKeyQFKZTHQPFGYBJP-UHFFFAOYSA-N
XLogP2.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-(4-cyanobutyl)pyridine-2-carboxamide
CID 63284311
3,6-dichloro-N-(2-cyanoethyl)pyridine-2-carboxamide
CID 60693634
3,6-dichloro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 60692450
3,6-dichloro-N-(3-methylsulfinylpropyl)pyridine-2-carboxamide
CID 115619986
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
3,6-dichloro-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 26518394
3,6-dichloro-N-[3-(2-hydroxyethoxy)propyl]pyridine-2-carboxamide
CID 113365346
3,6-dichloro-N-(3-propan-2-yloxypropyl)pyridine-2-carboxamide
CID 60690676
5-chloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103757956
3,6-dichloro-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 1397872
3,6-dichloropyridine-2-carbohydrazide
CID 45278328
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide (CID 103758152) is 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide is C#CCCCCNC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide?
The InChIKey is QFKZTHQPFGYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-2-3-4-5-8-15-12(17)11-9(13)6-7-10(14)16-11/h1,6-7H,3-5,8H2,(H,15,17).
What are the key properties of 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide?
3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide has a molecular weight of 271.15 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-hex-5-ynylpyridine-2-carboxamide is sourced from PubChem (CID 103758152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).