3-(3-methyl-2-oxo-1-pyridinyl)propanal

C9H11NO2 — CID 63172876

IUPAC3-(3-methyl-2-oxo-1-pyridinyl)propanal
SMILESCc1cccn(CCC=O)c1=O
InChIInChI=1S/C9H11NO2/c1-8-4-2-5-10(9(8)12)6-3-7-11/h2,4-5,7H,3,6H2,1H3
InChIKeyYHBZJXIICFZUSD-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.75
Rot. Bonds3

About 3-(3-methyl-2-oxo-1-pyridinyl)propanal

3-(3-methyl-2-oxo-1-pyridinyl)propanal (PubChem CID 63172876) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-(3-methyl-2-oxo-1-pyridinyl)propanal.

Molecular Properties

Compound Name3-(3-methyl-2-oxo-1-pyridinyl)propanal
PubChem CID63172876
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-(3-methyl-2-oxo-1-pyridinyl)propanal
SMILESCc1cccn(CCC=O)c1=O
InChIInChI=1S/C9H11NO2/c1-8-4-2-5-10(9(8)12)6-3-7-11/h2,4-5,7H,3,6H2,1H3
InChIKeyYHBZJXIICFZUSD-UHFFFAOYSA-N
XLogP0.75
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.75
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 3-(3-methyl-2-oxo-1-pyridinyl)propanal?
The IUPAC name of 3-(3-methyl-2-oxo-1-pyridinyl)propanal (CID 63172876) is 3-(3-methyl-2-oxo-1-pyridinyl)propanal.
What is the SMILES notation for 3-(3-methyl-2-oxo-1-pyridinyl)propanal?
The canonical SMILES for 3-(3-methyl-2-oxo-1-pyridinyl)propanal is Cc1cccn(CCC=O)c1=O.
What is the InChIKey of 3-(3-methyl-2-oxo-1-pyridinyl)propanal?
The InChIKey is YHBZJXIICFZUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-8-4-2-5-10(9(8)12)6-3-7-11/h2,4-5,7H,3,6H2,1H3.
What are the key properties of 3-(3-methyl-2-oxo-1-pyridinyl)propanal?
3-(3-methyl-2-oxo-1-pyridinyl)propanal has a molecular weight of 165.19 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxo-1-pyridinyl)propanal is sourced from PubChem (CID 63172876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).