1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione

C13H18N2O2 — CID 123553507

IUPAC1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione
SMILESCC1=CC=C(N2CC(=O)NCC2=O)C(C)CC1
InChIInChI=1S/C13H18N2O2/c1-9-3-5-10(2)11(6-4-9)15-8-12(16)14-7-13(15)17/h4,6,10H,3,5,7-8H2,1-2H3,(H,14,16)
InChIKeyXAOCBDOFXJKGQI-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.20
Rot. Bonds1

About 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione

1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione (PubChem CID 123553507) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione
PubChem CID123553507
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione
SMILESCC1=CC=C(N2CC(=O)NCC2=O)C(C)CC1
InChIInChI=1S/C13H18N2O2/c1-9-3-5-10(2)11(6-4-9)15-8-12(16)14-7-13(15)17/h4,6,10H,3,5,7-8H2,1-2H3,(H,14,16)
InChIKeyXAOCBDOFXJKGQI-UHFFFAOYSA-N
XLogP1.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione?
The IUPAC name of 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione (CID 123553507) is 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione.
What is the SMILES notation for 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione?
The canonical SMILES for 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione is CC1=CC=C(N2CC(=O)NCC2=O)C(C)CC1.
What is the InChIKey of 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione?
The InChIKey is XAOCBDOFXJKGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-3-5-10(2)11(6-4-9)15-8-12(16)14-7-13(15)17/h4,6,10H,3,5,7-8H2,1-2H3,(H,14,16).
What are the key properties of 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione?
1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione has a molecular weight of 234.30 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethylcyclohepta-1,3-dien-1-yl)piperazine-2,5-dione is sourced from PubChem (CID 123553507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).