6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid

C11H11NO2 — CID 176629064

IUPAC6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid
SMILESCC(C)C#Cc1cccc(C(=O)O)n1
InChIInChI=1S/C11H11NO2/c1-8(2)6-7-9-4-3-5-10(12-9)11(13)14/h3-5,8H,1-2H3,(H,13,14)
InChIKeyCEMPHOBALHXWHI-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.79
Rot. Bonds1

About 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid

6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid (PubChem CID 176629064) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid
PubChem CID176629064
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid
SMILESCC(C)C#Cc1cccc(C(=O)O)n1
InChIInChI=1S/C11H11NO2/c1-8(2)6-7-9-4-3-5-10(12-9)11(13)14/h3-5,8H,1-2H3,(H,13,14)
InChIKeyCEMPHOBALHXWHI-UHFFFAOYSA-N
XLogP1.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid
CID 169486616
CID 91986542
CID 91986542
1-(6-prop-1-ynyl-2-pyridinyl)ethanone
CID 155273358
6-(but-3-yn-2-ylamino)pyridine-2-carboxylic acid
CID 114417641
6-(2-hydroxypropyl)pyridine-2-carboxylic acid
CID 122637031
6-(3-hydroxybutan-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 107770120
6-[bis(3-methylbutyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179216
6-(dimethylamino)pyridine-2-carboxylic acid
CID 53408411
quinoline-2,8-dicarboxylic acid
CID 19033995
6-[cyclopropyl(3-methylbutan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119181274
6-(2-aminopropoxy)pyridine-2-carboxylic acid
CID 154848823
benzene;europium;1,10-phenanthroline-2,9-dicarboxylic acid
CID 161453399

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid (CID 176629064) is 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid is CC(C)C#Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid?
The InChIKey is CEMPHOBALHXWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(2)6-7-9-4-3-5-10(12-9)11(13)14/h3-5,8H,1-2H3,(H,13,14).
What are the key properties of 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid?
6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid has a molecular weight of 189.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbut-1-ynyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 176629064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).