2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium

C12H15N2O3+ — CID 102060581

IUPAC2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium
SMILESCOC1(C2=[NH+]CCN2)COc2ccccc2O1
InChIInChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)/p+1
InChIKeyHQGWKNGAKBPTBX-UHFFFAOYSA-O
MW235.26 g/mol
LogP-1.12
Rot. Bonds2

About 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium

2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 102060581) has the molecular formula C12H15N2O3+ and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium
PubChem CID102060581
Molecular FormulaC12H15N2O3+
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium
SMILESCOC1(C2=[NH+]CCN2)COc2ccccc2O1
InChIInChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)/p+1
InChIKeyHQGWKNGAKBPTBX-UHFFFAOYSA-O
XLogP-1.12
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium (CID 102060581) is 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium is COC1(C2=[NH+]CCN2)COc2ccccc2O1.
What is the InChIKey of 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is HQGWKNGAKBPTBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)/p+1.
What are the key properties of 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium?
2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 235.26 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2H-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 102060581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).