1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole

C13H13NO2 — CID 846112

IUPAC1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)11-5-6-12-13(7-11)16-8-15-12/h3-7H,8H2,1-2H3
InChIKeyMZAURJBWDLNTBD-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.82
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole

1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole (PubChem CID 846112) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
PubChem CID846112
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)11-5-6-12-13(7-11)16-8-15-12/h3-7H,8H2,1-2H3
InChIKeyMZAURJBWDLNTBD-UHFFFAOYSA-N
XLogP2.82
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole (CID 846112) is 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
The InChIKey is MZAURJBWDLNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)11-5-6-12-13(7-11)16-8-15-12/h3-7H,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole?
1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole has a molecular weight of 215.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole is sourced from PubChem (CID 846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).