1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile

C11H12N2O3 — CID 20536090

IUPAC1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(=O)C(C)=C(C#N)C1=O
InChIInChI=1S/C11H12N2O3/c1-3-4-5-13-10(15)8(6-12)7(2)9(14)11(13)16/h3-5H2,1-2H3
InChIKeyVODHVGLRRXIKFP-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.56
Rot. Bonds3

About 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile

1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile (PubChem CID 20536090) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile
PubChem CID20536090
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile
SMILESCCCCN1C(=O)C(=O)C(C)=C(C#N)C1=O
InChIInChI=1S/C11H12N2O3/c1-3-4-5-13-10(15)8(6-12)7(2)9(14)11(13)16/h3-5H2,1-2H3
InChIKeyVODHVGLRRXIKFP-UHFFFAOYSA-N
XLogP0.56
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile (CID 20536090) is 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile is CCCCN1C(=O)C(=O)C(C)=C(C#N)C1=O.
What is the InChIKey of 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
The InChIKey is VODHVGLRRXIKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-4-5-13-10(15)8(6-12)7(2)9(14)11(13)16/h3-5H2,1-2H3.
What are the key properties of 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile has a molecular weight of 220.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile is sourced from PubChem (CID 20536090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).