1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde

C11H15NO2 — CID 82526662

IUPAC1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde
SMILESCC(C)CCn1cccc(C=O)c1=O
InChIInChI=1S/C11H15NO2/c1-9(2)5-7-12-6-3-4-10(8-13)11(12)14/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyMLTFFCIONZFSOV-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.71
Rot. Bonds4

About 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde

1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde (PubChem CID 82526662) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde
PubChem CID82526662
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde
SMILESCC(C)CCn1cccc(C=O)c1=O
InChIInChI=1S/C11H15NO2/c1-9(2)5-7-12-6-3-4-10(8-13)11(12)14/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyMLTFFCIONZFSOV-UHFFFAOYSA-N
XLogP1.71
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.71
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 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde?
The IUPAC name of 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde (CID 82526662) is 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde?
The canonical SMILES for 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde is CC(C)CCn1cccc(C=O)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde?
The InChIKey is MLTFFCIONZFSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-9(2)5-7-12-6-3-4-10(8-13)11(12)14/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde?
1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde has a molecular weight of 193.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde is sourced from PubChem (CID 82526662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).