5-(but-2-ynoylamino)pyridine-3-carboxylic acid

C10H8N2O3 — CID 107986663

IUPAC5-(but-2-ynoylamino)pyridine-3-carboxylic acid
SMILESCC#CC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C10H8N2O3/c1-2-3-9(13)12-8-4-7(10(14)15)5-11-6-8/h4-6H,1H3,(H,12,13)(H,14,15)
InChIKeyLWKGCOAHAGZKGV-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.74
Rot. Bonds2

About 5-(but-2-ynoylamino)pyridine-3-carboxylic acid

5-(but-2-ynoylamino)pyridine-3-carboxylic acid (PubChem CID 107986663) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 5-(but-2-ynoylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(but-2-ynoylamino)pyridine-3-carboxylic acid
PubChem CID107986663
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name5-(but-2-ynoylamino)pyridine-3-carboxylic acid
SMILESCC#CC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C10H8N2O3/c1-2-3-9(13)12-8-4-7(10(14)15)5-11-6-8/h4-6H,1H3,(H,12,13)(H,14,15)
InChIKeyLWKGCOAHAGZKGV-UHFFFAOYSA-N
XLogP0.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.74
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

3-(but-2-ynoylamino)benzoic acid
CID 107986423
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
5-(3,3-dimethylbutan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 113457986
5-[(4-methylphenyl)carbamothioylamino]pyridine-3-carboxylic acid
CID 146674947
5-[[(2S)-2-aminobutanoyl]amino]pyridine-3-carboxylic acid
CID 79022911
5-[[(2E,4E)-hexa-2,4-dienoyl]amino]pyridine-3-carboxylic acid
CID 55164654
5-[3-(4-aminophenyl)propanoylamino]pyridine-3-carboxylic acid
CID 115341445
5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
CID 106222767
5-[[3-(ethylamino)-2-methylpropanoyl]amino]pyridine-3-carboxylic acid
CID 63154540
5-[(1-methylpyrazole-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153723
5-(2-methylpentanoylamino)pyridine-3-carboxylic acid
CID 63153597
5-(2-methylprop-2-enylcarbamoylamino)pyridine-3-carboxylic acid
CID 114618025

Frequently Asked Questions

What is the IUPAC name of 5-(but-2-ynoylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-(but-2-ynoylamino)pyridine-3-carboxylic acid (CID 107986663) is 5-(but-2-ynoylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(but-2-ynoylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(but-2-ynoylamino)pyridine-3-carboxylic acid is CC#CC(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-(but-2-ynoylamino)pyridine-3-carboxylic acid?
The InChIKey is LWKGCOAHAGZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-2-3-9(13)12-8-4-7(10(14)15)5-11-6-8/h4-6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-(but-2-ynoylamino)pyridine-3-carboxylic acid?
5-(but-2-ynoylamino)pyridine-3-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-2-ynoylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 107986663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).