2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one

C13H16N2O2 — CID 15592138

IUPAC2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC(=O)N1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C13H16N2O2/c1-11(16)14-7-9-15(10-8-14)12-5-3-2-4-6-13(12)17/h2-6H,7-10H2,1H3
InChIKeyUHPAKGGKSSEBCX-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.72
Rot. Bonds1

About 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one

2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 15592138) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID15592138
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
SMILESCC(=O)N1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C13H16N2O2/c1-11(16)14-7-9-15(10-8-14)12-5-3-2-4-6-13(12)17/h2-6H,7-10H2,1H3
InChIKeyUHPAKGGKSSEBCX-UHFFFAOYSA-N
XLogP0.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one (CID 15592138) is 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one is CC(=O)N1CCN(c2cccccc2=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is UHPAKGGKSSEBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-11(16)14-7-9-15(10-8-14)12-5-3-2-4-6-13(12)17/h2-6H,7-10H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 232.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15592138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).