3-acetylpyridine-2,6-dicarbaldehyde

C9H7NO3 — CID 166844260

IUPAC3-acetylpyridine-2,6-dicarbaldehyde
SMILESCC(=O)c1ccc(C=O)nc1C=O
InChIInChI=1S/C9H7NO3/c1-6(13)8-3-2-7(4-11)10-9(8)5-12/h2-5H,1H3
InChIKeyOSADPNSYXUHEPA-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.91
Rot. Bonds3

About 3-acetylpyridine-2,6-dicarbaldehyde

3-acetylpyridine-2,6-dicarbaldehyde (PubChem CID 166844260) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-acetylpyridine-2,6-dicarbaldehyde.

Molecular Properties

Compound Name3-acetylpyridine-2,6-dicarbaldehyde
PubChem CID166844260
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-acetylpyridine-2,6-dicarbaldehyde
SMILESCC(=O)c1ccc(C=O)nc1C=O
InChIInChI=1S/C9H7NO3/c1-6(13)8-3-2-7(4-11)10-9(8)5-12/h2-5H,1H3
InChIKeyOSADPNSYXUHEPA-UHFFFAOYSA-N
XLogP0.91
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetylpyridine-2,6-dicarbaldehyde?
The IUPAC name of 3-acetylpyridine-2,6-dicarbaldehyde (CID 166844260) is 3-acetylpyridine-2,6-dicarbaldehyde.
What is the SMILES notation for 3-acetylpyridine-2,6-dicarbaldehyde?
The canonical SMILES for 3-acetylpyridine-2,6-dicarbaldehyde is CC(=O)c1ccc(C=O)nc1C=O.
What is the InChIKey of 3-acetylpyridine-2,6-dicarbaldehyde?
The InChIKey is OSADPNSYXUHEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-6(13)8-3-2-7(4-11)10-9(8)5-12/h2-5H,1H3.
What are the key properties of 3-acetylpyridine-2,6-dicarbaldehyde?
3-acetylpyridine-2,6-dicarbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpyridine-2,6-dicarbaldehyde is sourced from PubChem (CID 166844260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).