3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione

C12H13NO3 — CID 155680568

IUPAC3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione
SMILESCC1=CC=CC(C2CCC(=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/h2-4,8-9H,5-6H2,1H3,(H,13,14,16)
InChIKeyUAJFWYQSIAGMJN-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.74
Rot. Bonds1

About 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione

3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione (PubChem CID 155680568) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione
PubChem CID155680568
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione
SMILESCC1=CC=CC(C2CCC(=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/h2-4,8-9H,5-6H2,1H3,(H,13,14,16)
InChIKeyUAJFWYQSIAGMJN-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-1,3-dioxoinden-2-yl)piperidine-2,6-dione
CID 166872046
3-(1-methyl-7-propan-2-yl-3a,7a-dihydroindazol-3-yl)piperidine-2,6-dione
CID 171103678
3-(1,3-dioxo-4H-naphthalen-2-yl)piperidine-2,6-dione;ethane
CID 144947853
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
3-(2,5-dimethyl-4-oxo-4a,8a-dihydroquinazolin-3-yl)piperidine-2,6-dione
CID 129170693
3-cyclopentylpyrrolidine-2,5-dione
CID 14918416
3-cyclohexylpyrrolidine-2,5-dione
CID 12931268
3-methylsulfinylpiperidine-2,6-dione
CID 155634994
5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23039099
3-methylsulfonylpiperidine-2,6-dione
CID 155635001
3-aminopiperidine-2,6-dione;hydron;chloride
CID 22455952
3-[2-(2,6-dioxopiperidin-3-yl)ethyl]piperidine-2,6-dione
CID 54373582

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione (CID 155680568) is 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione is CC1=CC=CC(C2CCC(=O)NC2=O)C1=O.
What is the InChIKey of 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione?
The InChIKey is UAJFWYQSIAGMJN-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/h2-4,8-9H,5-6H2,1H3,(H,13,14,16).
What are the key properties of 3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione?
3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione has a molecular weight of 219.24 g/mol, XLogP of 0.74, 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-oxocyclohexa-2,4-dien-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 155680568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).