3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione

C12H13NO3 — CID 175841388

IUPAC3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione
SMILESCC1CC=CC(C2C=CC(=O)NC2=O)C1=O
InChIInChI=1S/C12H13NO3/c1-7-3-2-4-8(11(7)15)9-5-6-10(14)13-12(9)16/h2,4-9H,3H2,1H3,(H,13,14,16)
InChIKeyNBFYAYBVUDQWJJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.60
Rot. Bonds1

About 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione

3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione (PubChem CID 175841388) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione
PubChem CID175841388
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione
SMILESCC1CC=CC(C2C=CC(=O)NC2=O)C1=O
InChIInChI=1S/C12H13NO3/c1-7-3-2-4-8(11(7)15)9-5-6-10(14)13-12(9)16/h2,4-9H,3H2,1H3,(H,13,14,16)
InChIKeyNBFYAYBVUDQWJJ-UHFFFAOYSA-N
XLogP0.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione?
The IUPAC name of 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione (CID 175841388) is 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione?
The canonical SMILES for 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione is CC1CC=CC(C2C=CC(=O)NC2=O)C1=O.
What is the InChIKey of 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione?
The InChIKey is NBFYAYBVUDQWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-3-2-4-8(11(7)15)9-5-6-10(14)13-12(9)16/h2,4-9H,3H2,1H3,(H,13,14,16).
What are the key properties of 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione?
3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione has a molecular weight of 219.24 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-6-oxocyclohex-2-en-1-yl)-3H-pyridine-2,6-dione is sourced from PubChem (CID 175841388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).