2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione

C12H14N2O3 — CID 20698054

IUPAC2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)N1CCN(C2=CC(=O)C=CC2=O)CC1
InChIInChI=1S/C12H14N2O3/c1-9(15)13-4-6-14(7-5-13)11-8-10(16)2-3-12(11)17/h2-3,8H,4-7H2,1H3
InChIKeyXLDCTMHJTKSRBL-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.26
Rot. Bonds1

About 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 20698054) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID20698054
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)N1CCN(C2=CC(=O)C=CC2=O)CC1
InChIInChI=1S/C12H14N2O3/c1-9(15)13-4-6-14(7-5-13)11-8-10(16)2-3-12(11)17/h2-3,8H,4-7H2,1H3
InChIKeyXLDCTMHJTKSRBL-UHFFFAOYSA-N
XLogP-0.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 20698054) is 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(=O)N1CCN(C2=CC(=O)C=CC2=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is XLDCTMHJTKSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(15)13-4-6-14(7-5-13)11-8-10(16)2-3-12(11)17/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 234.25 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20698054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).