5-but-2-ynoxypyridine-2-carboxylate

C10H8NO3- — CID 86728160

IUPAC5-but-2-ynoxypyridine-2-carboxylate
SMILESCC#CCOc1ccc(C(=O)[O-])nc1
InChIInChI=1S/C10H9NO3/c1-2-3-6-14-8-4-5-9(10(12)13)11-7-8/h4-5,7H,6H2,1H3,(H,12,13)/p-1
InChIKeyWCHGEDJAUCJHLD-UHFFFAOYSA-M
MW190.18 g/mol
LogP-0.15
Rot. Bonds3

About 5-but-2-ynoxypyridine-2-carboxylate

5-but-2-ynoxypyridine-2-carboxylate (PubChem CID 86728160) has the molecular formula C10H8NO3- and a molecular weight of 190.18 g/mol. Its IUPAC name is 5-but-2-ynoxypyridine-2-carboxylate.

Molecular Properties

Compound Name5-but-2-ynoxypyridine-2-carboxylate
PubChem CID86728160
Molecular FormulaC10H8NO3-
Molecular Weight190.18 g/mol
Exact Mass190.05
IUPAC Name5-but-2-ynoxypyridine-2-carboxylate
SMILESCC#CCOc1ccc(C(=O)[O-])nc1
InChIInChI=1S/C10H9NO3/c1-2-3-6-14-8-4-5-9(10(12)13)11-7-8/h4-5,7H,6H2,1H3,(H,12,13)/p-1
InChIKeyWCHGEDJAUCJHLD-UHFFFAOYSA-M
XLogP-0.15
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-but-2-ynoxypyridine-2-carboxylic acid
CID 67979507
5-but-2-ynoxypyridine-2-carbaldehyde
CID 79794219
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
5-(cyanomethoxy)pyridine-2-carboxamide
CID 142745503
sodium 5-methylpyridine-2-carboxylate
CID 23707755
lithium 5-ethylpyridine-2-carboxylate
CID 58074033
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
1-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026
2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
CID 146962121
2-amino-3-(4-but-2-ynoxyphenyl)-N-methylpropanamide;hydrochloride
CID 118158118

Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxypyridine-2-carboxylate?
The IUPAC name of 5-but-2-ynoxypyridine-2-carboxylate (CID 86728160) is 5-but-2-ynoxypyridine-2-carboxylate.
What is the SMILES notation for 5-but-2-ynoxypyridine-2-carboxylate?
The canonical SMILES for 5-but-2-ynoxypyridine-2-carboxylate is CC#CCOc1ccc(C(=O)[O-])nc1.
What is the InChIKey of 5-but-2-ynoxypyridine-2-carboxylate?
The InChIKey is WCHGEDJAUCJHLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO3/c1-2-3-6-14-8-4-5-9(10(12)13)11-7-8/h4-5,7H,6H2,1H3,(H,12,13)/p-1.
What are the key properties of 5-but-2-ynoxypyridine-2-carboxylate?
5-but-2-ynoxypyridine-2-carboxylate has a molecular weight of 190.18 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoxypyridine-2-carboxylate is sourced from PubChem (CID 86728160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).