4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione

C11H8N2O4 — CID 46506801

IUPAC4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
SMILESO=c1[nH]ccn(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C11H8N2O4/c14-10-11(15)13(4-3-12-10)7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H,12,14)
InChIKeyFJNCSPMCWLRUCX-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.25
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione

4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione (PubChem CID 46506801) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
PubChem CID46506801
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
SMILESO=c1[nH]ccn(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C11H8N2O4/c14-10-11(15)13(4-3-12-10)7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H,12,14)
InChIKeyFJNCSPMCWLRUCX-UHFFFAOYSA-N
XLogP0.25
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione
CID 163346970
1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
CID 163346943
4-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 172665514
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
4-(1,3-benzodioxol-5-yl)morpholine-2,6-dione
CID 55237902
4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
CID 80643686
1-(1,3-benzodioxol-5-yl)-1,3-diazinan-2-one
CID 115370915

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione (CID 46506801) is 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione is O=c1[nH]ccn(-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione?
The InChIKey is FJNCSPMCWLRUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-10-11(15)13(4-3-12-10)7-1-2-8-9(5-7)17-6-16-8/h1-5H,6H2,(H,12,14).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione?
4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione has a molecular weight of 232.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione is sourced from PubChem (CID 46506801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).