1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione

C15H14N2O4 — CID 163346970

IUPAC1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione
SMILESC=CCCn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C15H14N2O4/c1-2-3-6-16-7-8-17(15(19)14(16)18)11-4-5-12-13(9-11)21-10-20-12/h2,4-5,7-9H,1,3,6,10H2
InChIKeyQSHCKJFSTYOIAH-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.30
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione

1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione (PubChem CID 163346970) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione
PubChem CID163346970
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione
SMILESC=CCCn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O
InChIInChI=1S/C15H14N2O4/c1-2-3-6-16-7-8-17(15(19)14(16)18)11-4-5-12-13(9-11)21-10-20-12/h2,4-5,7-9H,1,3,6,10H2
InChIKeyQSHCKJFSTYOIAH-UHFFFAOYSA-N
XLogP1.30
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
CID 163346943
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione
CID 163349876
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917597
4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
CID 46506801
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
(5S)-3-(1,3-benzodioxol-5-yl)-5-propan-2-yl-5-prop-2-enylimidazolidine-2,4-dione
CID 154871148
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
CID 20941705
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917524
(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
CID 134109702
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione (CID 163346970) is 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione is C=CCCn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione?
The InChIKey is QSHCKJFSTYOIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-2-3-6-16-7-8-17(15(19)14(16)18)11-4-5-12-13(9-11)21-10-20-12/h2,4-5,7-9H,1,3,6,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione?
1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione has a molecular weight of 286.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione is sourced from PubChem (CID 163346970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).