5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole

C13H14N2O2 — CID 3087972

IUPAC5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole
SMILESCC(c1cnc[nH]1)c1cccc2c1OCOC2
InChIInChI=1S/C13H14N2O2/c1-9(12-5-14-7-15-12)11-4-2-3-10-6-16-8-17-13(10)11/h2-5,7,9H,6,8H2,1H3,(H,14,15)
InChIKeyLFGWVOWFCKDMGR-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.43
Rot. Bonds2

About 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole

5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole (PubChem CID 3087972) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole
PubChem CID3087972
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole
SMILESCC(c1cnc[nH]1)c1cccc2c1OCOC2
InChIInChI=1S/C13H14N2O2/c1-9(12-5-14-7-15-12)11-4-2-3-10-6-16-8-17-13(10)11/h2-5,7,9H,6,8H2,1H3,(H,14,15)
InChIKeyLFGWVOWFCKDMGR-UHFFFAOYSA-N
XLogP2.43
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole?
The IUPAC name of 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole (CID 3087972) is 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole.
What is the SMILES notation for 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole?
The canonical SMILES for 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole is CC(c1cnc[nH]1)c1cccc2c1OCOC2.
What is the InChIKey of 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole?
The InChIKey is LFGWVOWFCKDMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(12-5-14-7-15-12)11-4-2-3-10-6-16-8-17-13(10)11/h2-5,7,9H,6,8H2,1H3,(H,14,15).
What are the key properties of 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole?
5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole has a molecular weight of 230.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4H-1,3-benzodioxin-8-yl)ethyl]-1H-imidazole is sourced from PubChem (CID 3087972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).