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

C9H10N2O2 — CID 86177033

IUPAC1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCCN1C(=O)CC(C)=C(C#N)C1=O
InChIInChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h3-4H2,1-2H3
InChIKeyFVCVCAVMZUAGBX-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.61
Rot. Bonds1

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

1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (PubChem CID 86177033) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
PubChem CID86177033
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCCN1C(=O)CC(C)=C(C#N)C1=O
InChIInChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h3-4H2,1-2H3
InChIKeyFVCVCAVMZUAGBX-UHFFFAOYSA-N
XLogP0.61
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.61
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-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The IUPAC name of 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (CID 86177033) is 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The canonical SMILES for 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is CCN1C(=O)CC(C)=C(C#N)C1=O.
What is the InChIKey of 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The InChIKey is FVCVCAVMZUAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-3-11-8(12)4-6(2)7(5-10)9(11)13/h3-4H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 86177033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).