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

C9H8N2O3 — CID 20536091

IUPAC1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(=O)C(C)=C(C#N)C1=O
InChIInChI=1S/C9H8N2O3/c1-3-11-8(13)6(4-10)5(2)7(12)9(11)14/h3H2,1-2H3
InChIKeyPXQBZUPJEIFQMQ-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.22
Rot. Bonds1

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

1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile (PubChem CID 20536091) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile
PubChem CID20536091
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile
SMILESCCN1C(=O)C(=O)C(C)=C(C#N)C1=O
InChIInChI=1S/C9H8N2O3/c1-3-11-8(13)6(4-10)5(2)7(12)9(11)14/h3H2,1-2H3
InChIKeyPXQBZUPJEIFQMQ-UHFFFAOYSA-N
XLogP-0.22
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.22
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-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
The IUPAC name of 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile (CID 20536091) is 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile.
What is the SMILES notation for 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
The canonical SMILES for 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile is CCN1C(=O)C(=O)C(C)=C(C#N)C1=O.
What is the InChIKey of 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
The InChIKey is PXQBZUPJEIFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-3-11-8(13)6(4-10)5(2)7(12)9(11)14/h3H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile?
1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile has a molecular weight of 192.17 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-2,5,6-trioxopyridine-3-carbonitrile is sourced from PubChem (CID 20536091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).