5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid

C12H13ClN2O2 — CID 106231009

IUPAC5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
SMILESC#CC(CCC)Nc1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-3-5-9(4-2)15-11-10(13)6-8(7-14-11)12(16)17/h2,6-7,9H,3,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyAKUJVBZDDWVQEQ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.65
Rot. Bonds5

About 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid

5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid (PubChem CID 106231009) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
PubChem CID106231009
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
SMILESC#CC(CCC)Nc1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClN2O2/c1-3-5-9(4-2)15-11-10(13)6-8(7-14-11)12(16)17/h2,6-7,9H,3,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyAKUJVBZDDWVQEQ-UHFFFAOYSA-N
XLogP2.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-(pentan-2-ylamino)pyridine-3-carboxylic acid
CID 43187338
5-chloro-6-(heptan-2-ylamino)pyridine-3-carboxylic acid
CID 55224530
5-chloro-6-[(1-hydroxy-4-methylpentan-3-yl)amino]pyridine-3-carboxylic acid
CID 114177015
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022
5-chloro-6-[(1-hydroxy-3-methylbutan-2-yl)amino]pyridine-3-carboxylic acid
CID 79249861
5-chloro-6-(1-phenylpropylamino)pyridine-3-carboxylic acid
CID 62305236
6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 106232900
5-chloro-6-[4-(dimethylamino)butan-2-ylamino]pyridine-3-carboxylic acid
CID 54968190
2-chloro-N-hex-1-yn-3-yl-5-methylpyrimidin-4-amine
CID 106232841
3,5-dibromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106231623
5-chloro-6-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]pyridine-3-carboxylic acid
CID 54950742
3-bromo-5-(hex-1-yn-3-ylamino)benzoic acid
CID 106232988

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid (CID 106231009) is 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid is C#CC(CCC)Nc1ncc(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid?
The InChIKey is AKUJVBZDDWVQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-5-9(4-2)15-11-10(13)6-8(7-14-11)12(16)17/h2,6-7,9H,3,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid?
5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 106231009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).