3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione

C8H9N3O3 — CID 123935943

IUPAC3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCNC(=O)C2)c(=O)c1=O
InChIInChI=1S/C8H9N3O3/c9-5-6(8(14)7(5)13)11-2-1-10-4(12)3-11/h1-3,9H2,(H,10,12)
InChIKeyYMHZBWJJEXLZFO-UHFFFAOYSA-N
MW195.18 g/mol
LogP-2.20
Rot. Bonds1

About 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 123935943) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID123935943
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCNC(=O)C2)c(=O)c1=O
InChIInChI=1S/C8H9N3O3/c9-5-6(8(14)7(5)13)11-2-1-10-4(12)3-11/h1-3,9H2,(H,10,12)
InChIKeyYMHZBWJJEXLZFO-UHFFFAOYSA-N
XLogP-2.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 123935943) is 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione is Nc1c(N2CCNC(=O)C2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is YMHZBWJJEXLZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c9-5-6(8(14)7(5)13)11-2-1-10-4(12)3-11/h1-3,9H2,(H,10,12).
What are the key properties of 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 195.18 g/mol, XLogP of -2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 123935943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).