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

C12H12N2O4 — CID 117026437

IUPAC1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccc3c(c2)OCO3)C(=O)C1=O
InChIInChI=1S/C12H12N2O4/c1-13-4-5-14(12(16)11(13)15)8-2-3-9-10(6-8)18-7-17-9/h2-3,6H,4-5,7H2,1H3
InChIKeyQVTURFGEJNULRM-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.22
Rot. Bonds1

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

1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione (PubChem CID 117026437) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
PubChem CID117026437
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccc3c(c2)OCO3)C(=O)C1=O
InChIInChI=1S/C12H12N2O4/c1-13-4-5-14(12(16)11(13)15)8-2-3-9-10(6-8)18-7-17-9/h2-3,6H,4-5,7H2,1H3
InChIKeyQVTURFGEJNULRM-UHFFFAOYSA-N
XLogP0.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555
1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
CID 167997631
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105
1-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-2-one
CID 117014053
1-(1,3-benzodioxol-5-yl)-1,3-diazinan-2-one
CID 115370915
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
ethyl 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716088
1-[4-(2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117373475
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93322496
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
CID 54972758
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
CID 64959422

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione (CID 117026437) is 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione is CN1CCN(c2ccc3c(c2)OCO3)C(=O)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione?
The InChIKey is QVTURFGEJNULRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-13-4-5-14(12(16)11(13)15)8-2-3-9-10(6-8)18-7-17-9/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione?
1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione has a molecular weight of 248.24 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 117026437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).