1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione

C12H12N2O4 — CID 64955374

IUPAC1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)C(=O)CN1
InChIInChI=1S/C12H12N2O4/c15-11-6-14(12(16)4-13-11)5-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2,(H,13,15)
InChIKeyGWEGHMYPQMKJSV-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.13
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione (PubChem CID 64955374) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
PubChem CID64955374
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
SMILESO=C1CN(Cc2ccc3c(c2)OCO3)C(=O)CN1
InChIInChI=1S/C12H12N2O4/c15-11-6-14(12(16)4-13-11)5-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2,(H,13,15)
InChIKeyGWEGHMYPQMKJSV-UHFFFAOYSA-N
XLogP-0.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazine-2,5-dione
CID 65442473
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
7-(1,3-benzodioxol-5-ylmethyl)-6H-[1,3]dioxolo[4,5-g]isoindol-8-one
CID 11849964
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
CID 77091740
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione (CID 64955374) is 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione is O=C1CN(Cc2ccc3c(c2)OCO3)C(=O)CN1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione?
The InChIKey is GWEGHMYPQMKJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-11-6-14(12(16)4-13-11)5-8-1-2-9-10(3-8)18-7-17-9/h1-3H,4-7H2,(H,13,15).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione has a molecular weight of 248.24 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 64955374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).