2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole

C11H11BrN2O2 — CID 175940328

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole
SMILES[2H]C1([2H])N=C(C2COc3ccc(Br)cc3O2)NC1([2H])[2H]
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-8-9(5-7)16-10(6-15-8)11-13-3-4-14-11/h1-2,5,10H,3-4,6H2,(H,13,14)/i3D2,4D2
InChIKeyWPJPYQBPJXOQCX-KHORGVISSA-N
MW287.15 g/mol
LogP1.59
Rot. Bonds1

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole (PubChem CID 175940328) has the molecular formula C11H11BrN2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole
PubChem CID175940328
Molecular FormulaC11H11BrN2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole
SMILES[2H]C1([2H])N=C(C2COc3ccc(Br)cc3O2)NC1([2H])[2H]
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-8-9(5-7)16-10(6-15-8)11-13-3-4-14-11/h1-2,5,10H,3-4,6H2,(H,13,14)/i3D2,4D2
InChIKeyWPJPYQBPJXOQCX-KHORGVISSA-N
XLogP1.59
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole with MolForge

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Related Compounds

4,4,5-trideuterio-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5-dihydroimidazole
CID 176790776
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
CID 117046659
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 117046660
(4S,5R)-4,5-dideuterio-2-(6-deuterio-2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
CID 176790778
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole;hydrate
CID 66774628
(3S)-6-bromo-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94977042
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 163215694
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy-tert-butyl-dimethylsilane
CID 20785499
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
CID 129037053
(2S)-5-bromo-2-methyl-1,3-benzodioxole
CID 67447010

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole (CID 175940328) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole is [2H]C1([2H])N=C(C2COc3ccc(Br)cc3O2)NC1([2H])[2H].
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole?
The InChIKey is WPJPYQBPJXOQCX-KHORGVISSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-7-1-2-8-9(5-7)16-10(6-15-8)11-13-3-4-14-11/h1-2,5,10H,3-4,6H2,(H,13,14)/i3D2,4D2.
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole has a molecular weight of 287.15 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole is sourced from PubChem (CID 175940328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).