2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid

C11H10N2O3 — CID 114414791

IUPAC2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESC#CC(C)NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C11H10N2O3/c1-3-7(2)13-10(14)9-8(11(15)16)5-4-6-12-9/h1,4-7H,2H3,(H,13,14)(H,15,16)
InChIKeyBESSFDIQKFOEGE-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.53
Rot. Bonds3

About 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid

2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 114414791) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid
PubChem CID114414791
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESC#CC(C)NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C11H10N2O3/c1-3-7(2)13-10(14)9-8(11(15)16)5-4-6-12-9/h1,4-7H,2H3,(H,13,14)(H,15,16)
InChIKeyBESSFDIQKFOEGE-UHFFFAOYSA-N
XLogP0.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(but-3-yn-2-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

2-(1-hydroxypropan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63614422
2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 63615241
2-[[(1R)-1-phenylethyl]carbamoyl]pyridine-3-carboxylic acid
CID 63866897
2-(prop-2-ynylcarbamoyl)pyridine-3-carboxylic acid
CID 63614574
2-(5-methylhexan-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63614412
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]pyridine-3-carboxylic acid
CID 55249525
2-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyridine-3-carboxylic acid
CID 81357236
2-(2-methylpentan-3-ylcarbamoyl)pyridine-3-carboxylic acid
CID 55247596
2-[4-(dimethylamino)butan-2-ylcarbamoyl]pyridine-3-carboxylic acid
CID 63615434
2-(cyanomethylcarbamoyl)pyridine-3-carboxylic acid
CID 57302140
2-(2-propan-2-yloxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 104759073
2-[[2-(1-hydroxyethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615274

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid (CID 114414791) is 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid is C#CC(C)NC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is BESSFDIQKFOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-3-7(2)13-10(14)9-8(11(15)16)5-4-6-12-9/h1,4-7H,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?
2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114414791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).