1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole

C14H15NO2 — CID 2323340

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)12-5-6-13-14(9-12)17-8-7-16-13/h3-6,9H,7-8H2,1-2H3
InChIKeyCOYDOLBIWQEKOP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.87
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole (PubChem CID 2323340) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole
PubChem CID2323340
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)12-5-6-13-14(9-12)17-8-7-16-13/h3-6,9H,7-8H2,1-2H3
InChIKeyCOYDOLBIWQEKOP-UHFFFAOYSA-N
XLogP2.87
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.87
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole (CID 2323340) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole?
The InChIKey is COYDOLBIWQEKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)12-5-6-13-14(9-12)17-8-7-16-13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole has a molecular weight of 229.28 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole is sourced from PubChem (CID 2323340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).