1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one

C12H14N2O3 — CID 24716105

IUPAC1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
SMILESCC1NCCN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C12H14N2O3/c1-8-12(15)14(5-4-13-8)9-2-3-10-11(6-9)17-7-16-10/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyDJJKTTMEWNLDSZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.74
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one

1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one (PubChem CID 24716105) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
PubChem CID24716105
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
SMILESCC1NCCN(c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C12H14N2O3/c1-8-12(15)14(5-4-13-8)9-2-3-10-11(6-9)17-7-16-10/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyDJJKTTMEWNLDSZ-UHFFFAOYSA-N
XLogP0.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one (CID 24716105) is 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one is CC1NCCN(c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one?
The InChIKey is DJJKTTMEWNLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-12(15)14(5-4-13-8)9-2-3-10-11(6-9)17-7-16-10/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one?
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one has a molecular weight of 234.25 g/mol, XLogP of 0.74, 1 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-yl)-3-methylpiperazin-2-one is sourced from PubChem (CID 24716105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).