2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one

C11H14N2O — CID 15592099

IUPAC2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCNCC1
InChIInChI=1S/C11H14N2O/c14-11-5-3-1-2-4-10(11)13-8-6-12-7-9-13/h1-5,12H,6-9H2
InChIKeyJJCBLOHTHPMUNB-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.46
Rot. Bonds1

About 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one

2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 15592099) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one
PubChem CID15592099
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1N1CCNCC1
InChIInChI=1S/C11H14N2O/c14-11-5-3-1-2-4-10(11)13-8-6-12-7-9-13/h1-5,12H,6-9H2
InChIKeyJJCBLOHTHPMUNB-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one (CID 15592099) is 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one is O=c1cccccc1N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is JJCBLOHTHPMUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c14-11-5-3-1-2-4-10(11)13-8-6-12-7-9-13/h1-5,12H,6-9H2.
What are the key properties of 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one?
2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 190.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15592099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).