3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C11H16N2O2 — CID 177000523

IUPAC3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCCc1c(N2CCN(C)CC2)c(=O)c1=O
InChIInChI=1S/C11H16N2O2/c1-3-8-9(11(15)10(8)14)13-6-4-12(2)5-7-13/h3-7H2,1-2H3
InChIKeyDERXZLQXGRBWFY-UHFFFAOYSA-N
MW208.26 g/mol
LogP-0.40
Rot. Bonds2

About 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 177000523) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID177000523
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCCc1c(N2CCN(C)CC2)c(=O)c1=O
InChIInChI=1S/C11H16N2O2/c1-3-8-9(11(15)10(8)14)13-6-4-12(2)5-7-13/h3-7H2,1-2H3
InChIKeyDERXZLQXGRBWFY-UHFFFAOYSA-N
XLogP-0.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 177000523) is 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CCc1c(N2CCN(C)CC2)c(=O)c1=O.
What is the InChIKey of 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is DERXZLQXGRBWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-8-9(11(15)10(8)14)13-6-4-12(2)5-7-13/h3-7H2,1-2H3.
What are the key properties of 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 208.26 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 177000523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).