1-(1,3-benzodioxol-5-yl)piperazine

C11H14N2O2 — CID 4742003

IUPAC1-(1,3-benzodioxol-5-yl)piperazine
SMILESc1cc2c(cc1N1CCNCC1)OCO2
InChIInChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2
InChIKeyQNCWKECHSBDMPF-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.82
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)piperazine

1-(1,3-benzodioxol-5-yl)piperazine (PubChem CID 4742003) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)piperazine
PubChem CID4742003
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name1-(1,3-benzodioxol-5-yl)piperazine
SMILESc1cc2c(cc1N1CCNCC1)OCO2
InChIInChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2
InChIKeyQNCWKECHSBDMPF-UHFFFAOYSA-N
XLogP0.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)piperazine (CID 4742003) is 1-(1,3-benzodioxol-5-yl)piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)piperazine is c1cc2c(cc1N1CCNCC1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)piperazine?
The InChIKey is QNCWKECHSBDMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-10-11(15-8-14-10)7-9(1)13-5-3-12-4-6-13/h1-2,7,12H,3-6,8H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)piperazine?
1-(1,3-benzodioxol-5-yl)piperazine has a molecular weight of 206.25 g/mol, XLogP of 0.82, 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)piperazine is sourced from PubChem (CID 4742003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).