4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione

C12H14N2O2 — CID 68882548

IUPAC4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione
SMILESC=C(C1=CC(=O)C(=O)C=C1)N1CCNCC1
InChIInChI=1S/C12H14N2O2/c1-9(14-6-4-13-5-7-14)10-2-3-11(15)12(16)8-10/h2-3,8,13H,1,4-7H2
InChIKeyRVWPICUXBZNPBR-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.04
Rot. Bonds2

About 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione

4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 68882548) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID68882548
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione
SMILESC=C(C1=CC(=O)C(=O)C=C1)N1CCNCC1
InChIInChI=1S/C12H14N2O2/c1-9(14-6-4-13-5-7-14)10-2-3-11(15)12(16)8-10/h2-3,8,13H,1,4-7H2
InChIKeyRVWPICUXBZNPBR-UHFFFAOYSA-N
XLogP0.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione (CID 68882548) is 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione is C=C(C1=CC(=O)C(=O)C=C1)N1CCNCC1.
What is the InChIKey of 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is RVWPICUXBZNPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(14-6-4-13-5-7-14)10-2-3-11(15)12(16)8-10/h2-3,8,13H,1,4-7H2.
What are the key properties of 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione?
4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 218.26 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-piperazin-1-ylethenyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 68882548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).