5-ethynylpyridine-2-carbaldehyde

C8H5NO — CID 57416829

IUPAC5-ethynylpyridine-2-carbaldehyde
SMILESC#Cc1ccc(C=O)nc1
InChIInChI=1S/C8H5NO/c1-2-7-3-4-8(6-10)9-5-7/h1,3-6H
InChIKeyKGQQNIMWZHCSCK-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.88
Rot. Bonds1

About 5-ethynylpyridine-2-carbaldehyde

5-ethynylpyridine-2-carbaldehyde (PubChem CID 57416829) has the molecular formula C8H5NO and a molecular weight of 131.13 g/mol. Its IUPAC name is 5-ethynylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-ethynylpyridine-2-carbaldehyde
PubChem CID57416829
Molecular FormulaC8H5NO
Molecular Weight131.13 g/mol
Exact Mass131.04
IUPAC Name5-ethynylpyridine-2-carbaldehyde
SMILESC#Cc1ccc(C=O)nc1
InChIInChI=1S/C8H5NO/c1-2-7-3-4-8(6-10)9-5-7/h1,3-6H
InChIKeyKGQQNIMWZHCSCK-UHFFFAOYSA-N
XLogP0.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethynylpyridine-2-carbaldehyde?
The IUPAC name of 5-ethynylpyridine-2-carbaldehyde (CID 57416829) is 5-ethynylpyridine-2-carbaldehyde.
What is the SMILES notation for 5-ethynylpyridine-2-carbaldehyde?
The canonical SMILES for 5-ethynylpyridine-2-carbaldehyde is C#Cc1ccc(C=O)nc1.
What is the InChIKey of 5-ethynylpyridine-2-carbaldehyde?
The InChIKey is KGQQNIMWZHCSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO/c1-2-7-3-4-8(6-10)9-5-7/h1,3-6H.
What are the key properties of 5-ethynylpyridine-2-carbaldehyde?
5-ethynylpyridine-2-carbaldehyde has a molecular weight of 131.13 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylpyridine-2-carbaldehyde is sourced from PubChem (CID 57416829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).