5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

C13H16N2O2 — CID 123919152

IUPAC5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C=O)cn(CCC(C)C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O2/c1-9(2)4-5-15-7-11(8-16)10(3)12(6-14)13(15)17/h7-9H,4-5H2,1-3H3
InChIKeyCTROQNKZKUVGPX-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.89
Rot. Bonds4

About 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (PubChem CID 123919152) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
PubChem CID123919152
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C=O)cn(CCC(C)C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O2/c1-9(2)4-5-15-7-11(8-16)10(3)12(6-14)13(15)17/h7-9H,4-5H2,1-3H3
InChIKeyCTROQNKZKUVGPX-UHFFFAOYSA-N
XLogP1.89
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.89
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 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (CID 123919152) is 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is Cc1c(C=O)cn(CCC(C)C)c(=O)c1C#N.
What is the InChIKey of 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is CTROQNKZKUVGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)4-5-15-7-11(8-16)10(3)12(6-14)13(15)17/h7-9H,4-5H2,1-3H3.
What are the key properties of 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 123919152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).