6-oxo-1-propan-2-ylpyridine-3-carbaldehyde

C9H11NO2 — CID 45096256

IUPAC6-oxo-1-propan-2-ylpyridine-3-carbaldehyde
SMILESCC(C)n1cc(C=O)ccc1=O
InChIInChI=1S/C9H11NO2/c1-7(2)10-5-8(6-11)3-4-9(10)12/h3-7H,1-2H3
InChIKeyGYFWMVLOLCUYCF-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.24
Rot. Bonds2

About 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde

6-oxo-1-propan-2-ylpyridine-3-carbaldehyde (PubChem CID 45096256) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-oxo-1-propan-2-ylpyridine-3-carbaldehyde
PubChem CID45096256
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name6-oxo-1-propan-2-ylpyridine-3-carbaldehyde
SMILESCC(C)n1cc(C=O)ccc1=O
InChIInChI=1S/C9H11NO2/c1-7(2)10-5-8(6-11)3-4-9(10)12/h3-7H,1-2H3
InChIKeyGYFWMVLOLCUYCF-UHFFFAOYSA-N
XLogP1.24
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde?
The IUPAC name of 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde (CID 45096256) is 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde?
The canonical SMILES for 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde is CC(C)n1cc(C=O)ccc1=O.
What is the InChIKey of 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde?
The InChIKey is GYFWMVLOLCUYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(2)10-5-8(6-11)3-4-9(10)12/h3-7H,1-2H3.
What are the key properties of 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde?
6-oxo-1-propan-2-ylpyridine-3-carbaldehyde has a molecular weight of 165.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-propan-2-ylpyridine-3-carbaldehyde is sourced from PubChem (CID 45096256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).