5-but-2-ynoxypyridine-2-carbaldehyde

C10H9NO2 — CID 79794219

IUPAC5-but-2-ynoxypyridine-2-carbaldehyde
SMILESCC#CCOc1ccc(C=O)nc1
InChIInChI=1S/C10H9NO2/c1-2-3-6-13-10-5-4-9(8-12)11-7-10/h4-5,7-8H,6H2,1H3
InChIKeyFOXXUNZHOWPXOI-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.30
Rot. Bonds3

About 5-but-2-ynoxypyridine-2-carbaldehyde

5-but-2-ynoxypyridine-2-carbaldehyde (PubChem CID 79794219) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 5-but-2-ynoxypyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-but-2-ynoxypyridine-2-carbaldehyde
PubChem CID79794219
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name5-but-2-ynoxypyridine-2-carbaldehyde
SMILESCC#CCOc1ccc(C=O)nc1
InChIInChI=1S/C10H9NO2/c1-2-3-6-13-10-5-4-9(8-12)11-7-10/h4-5,7-8H,6H2,1H3
InChIKeyFOXXUNZHOWPXOI-UHFFFAOYSA-N
XLogP1.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynoxypyridine-2-carbaldehyde?
The IUPAC name of 5-but-2-ynoxypyridine-2-carbaldehyde (CID 79794219) is 5-but-2-ynoxypyridine-2-carbaldehyde.
What is the SMILES notation for 5-but-2-ynoxypyridine-2-carbaldehyde?
The canonical SMILES for 5-but-2-ynoxypyridine-2-carbaldehyde is CC#CCOc1ccc(C=O)nc1.
What is the InChIKey of 5-but-2-ynoxypyridine-2-carbaldehyde?
The InChIKey is FOXXUNZHOWPXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-3-6-13-10-5-4-9(8-12)11-7-10/h4-5,7-8H,6H2,1H3.
What are the key properties of 5-but-2-ynoxypyridine-2-carbaldehyde?
5-but-2-ynoxypyridine-2-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynoxypyridine-2-carbaldehyde is sourced from PubChem (CID 79794219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).