6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid

C13H14N2O3 — CID 106232900

IUPAC6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESC#CC(CCC)NC(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H14N2O3/c1-3-5-10(4-2)15-12(16)11-7-6-9(8-14-11)13(17)18/h2,6-8,10H,3,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyNZJSDNBUNPCWLN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.31
Rot. Bonds5

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

6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 106232900) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
PubChem CID106232900
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESC#CC(CCC)NC(=O)c1ccc(C(=O)O)cn1
InChIInChI=1S/C13H14N2O3/c1-3-5-10(4-2)15-12(16)11-7-6-9(8-14-11)13(17)18/h2,6-8,10H,3,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyNZJSDNBUNPCWLN-UHFFFAOYSA-N
XLogP1.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(pentan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 43427288
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
N-hex-1-yn-3-yl-6-methylpyridine-2-carboxamide
CID 103528407
5-bromo-N-pent-1-yn-3-ylpyridine-2-carboxamide
CID 103579168
N-hex-1-yn-3-ylthiadiazole-4-carboxamide
CID 103529036
5-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844981
2-N,5-N-bis[(2S)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844984
5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
CID 106231009
N-hex-1-yn-3-yl-5-methylpyridine-3-carboxamide
CID 103529100
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667
6-(2-methylbutan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 43427297

Frequently Asked Questions

What is the IUPAC name of 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid (CID 106232900) is 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid is C#CC(CCC)NC(=O)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is NZJSDNBUNPCWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-5-10(4-2)15-12(16)11-7-6-9(8-14-11)13(17)18/h2,6-8,10H,3,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid?
6-(hex-1-yn-3-ylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.31, 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-ylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 106232900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).