4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one

C13H16N2O4 — CID 117026793

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one
SMILESO=C1CN(c2ccc3c(c2)OCCO3)CC(CO)N1
InChIInChI=1S/C13H16N2O4/c16-8-9-6-15(7-13(17)14-9)10-1-2-11-12(5-10)19-4-3-18-11/h1-2,5,9,16H,3-4,6-8H2,(H,14,17)
InChIKeyXFWPNGSVBGVJDV-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.25
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one (PubChem CID 117026793) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one
PubChem CID117026793
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one
SMILESO=C1CN(c2ccc3c(c2)OCCO3)CC(CO)N1
InChIInChI=1S/C13H16N2O4/c16-8-9-6-15(7-13(17)14-9)10-1-2-11-12(5-10)19-4-3-18-11/h1-2,5,9,16H,3-4,6-8H2,(H,14,17)
InChIKeyXFWPNGSVBGVJDV-UHFFFAOYSA-N
XLogP-0.25
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 66736976
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
4-(2-ethylphenyl)-6-(hydroxymethyl)piperazin-2-one
CID 117026747
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylpiperazine-2,5-dione
CID 64957687
(5R)-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 164688937
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
CID 117008299
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carboxylic acid
CID 117008801
(1R,2S,6S,7S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11903024
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-(hydroxymethyl)-1-oxa-3-azaspiro[4.5]decan-2-one
CID 68532039
(4aS,7aR)-1-(1,3-benzodioxol-5-yl)-6,6-dioxo-2,4,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-3-one
CID 11913811

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one (CID 117026793) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one is O=C1CN(c2ccc3c(c2)OCCO3)CC(CO)N1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one?
The InChIKey is XFWPNGSVBGVJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-8-9-6-15(7-13(17)14-9)10-1-2-11-12(5-10)19-4-3-18-11/h1-2,5,9,16H,3-4,6-8H2,(H,14,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one has a molecular weight of 264.28 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(hydroxymethyl)piperazin-2-one is sourced from PubChem (CID 117026793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).