1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile

C11H14N2O2 — CID 68823254

IUPAC1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCCCCN1C(=O)CC(C)=C(C#N)C1=O
InChIInChI=1S/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h3-6H2,1-2H3
InChIKeyMDKCUUBEHNEEFG-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.39
Rot. Bonds3

About 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile

1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (PubChem CID 68823254) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
PubChem CID68823254
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCCCCN1C(=O)CC(C)=C(C#N)C1=O
InChIInChI=1S/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h3-6H2,1-2H3
InChIKeyMDKCUUBEHNEEFG-UHFFFAOYSA-N
XLogP1.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The IUPAC name of 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (CID 68823254) is 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.
What is the SMILES notation for 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The canonical SMILES for 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is CCCCN1C(=O)CC(C)=C(C#N)C1=O.
What is the InChIKey of 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The InChIKey is MDKCUUBEHNEEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-4-5-13-10(14)6-8(2)9(7-12)11(13)15/h3-6H2,1-2H3.
What are the key properties of 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile has a molecular weight of 206.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 68823254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).