3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid

C11H11NO3 — CID 106795235

IUPAC3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid
SMILESC#CCCOCc1cccnc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-2-3-7-15-8-9-5-4-6-12-10(9)11(13)14/h1,4-6H,3,7-8H2,(H,13,14)
InChIKeyPICCGZAKHKDNDX-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.32
Rot. Bonds5

About 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid

3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid (PubChem CID 106795235) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid
PubChem CID106795235
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid
SMILESC#CCCOCc1cccnc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-2-3-7-15-8-9-5-4-6-12-10(9)11(13)14/h1,4-6H,3,7-8H2,(H,13,14)
InChIKeyPICCGZAKHKDNDX-UHFFFAOYSA-N
XLogP1.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(prop-2-ynoxymethyl)pyridine-2-carboxylic acid
CID 63073065
3-(4-methylpentoxymethyl)pyridine-2-carboxylic acid
CID 55179936
2-but-3-ynoxypyridine-3-carboxylic acid
CID 106794654
3-[(2-ethylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63074333
3-[[4-(hydroxymethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 63073121
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
2-(but-3-ynoxymethyl)-4-fluorobenzoic acid
CID 107908800
3-[(2,3-difluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63097860
3-(methylsulfonylmethyl)pyridine-2-carboxylic acid
CID 153267401
3-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63075184

Frequently Asked Questions

What is the IUPAC name of 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid (CID 106795235) is 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid is C#CCCOCc1cccnc1C(=O)O.
What is the InChIKey of 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid?
The InChIKey is PICCGZAKHKDNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-3-7-15-8-9-5-4-6-12-10(9)11(13)14/h1,4-6H,3,7-8H2,(H,13,14).
What are the key properties of 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid?
3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 106795235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).