6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid

C12H14N2O2 — CID 106231059

IUPAC6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid
SMILESC#CC(CCC)Nc1cccc(C(=O)O)n1
InChIInChI=1S/C12H14N2O2/c1-3-6-9(4-2)13-11-8-5-7-10(14-11)12(15)16/h2,5,7-9H,3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYRVHZLAYOQKQBP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.99
Rot. Bonds5

About 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid

6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid (PubChem CID 106231059) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid
PubChem CID106231059
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid
SMILESC#CC(CCC)Nc1cccc(C(=O)O)n1
InChIInChI=1S/C12H14N2O2/c1-3-6-9(4-2)13-11-8-5-7-10(14-11)12(15)16/h2,5,7-9H,3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyYRVHZLAYOQKQBP-UHFFFAOYSA-N
XLogP1.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.99
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

6-[(hex-1-yn-3-ylamino)methyl]pyridine-2-carboxylic acid
CID 106231878
6-(but-3-yn-2-ylamino)pyridine-2-carboxylic acid
CID 114417641
6-(pentan-3-ylamino)pyridine-2-carboxylic acid
CID 62253565
6-bromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106232839
6-(1-carboxypentylamino)pyridine-2-carboxylic acid
CID 122060298
6-(3-methylpentan-2-ylamino)pyridine-2-carboxylic acid
CID 62240571
6-(hex-1-yn-3-ylamino)pyridazine-3-carboxamide
CID 106231516
N-hex-1-yn-3-yl-6-methylpyridine-2-carboxamide
CID 103528407
6-[2-(2-hydroxyethyl)pentylamino]pyridine-2-carboxylic acid
CID 114145368
6-(1-ethoxypropan-2-ylamino)pyridine-2-carboxylic acid
CID 62240918
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022

Frequently Asked Questions

What is the IUPAC name of 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid?
The IUPAC name of 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid (CID 106231059) is 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid is C#CC(CCC)Nc1cccc(C(=O)O)n1.
What is the InChIKey of 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid?
The InChIKey is YRVHZLAYOQKQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-6-9(4-2)13-11-8-5-7-10(14-11)12(15)16/h2,5,7-9H,3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid?
6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hex-1-yn-3-ylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 106231059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).