6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine

C8H7BrO2 — CID 137498464

IUPAC6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
SMILES[2H]C1([2H])Oc2ccc(Br)cc2OC1([2H])[2H]
InChIInChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2/i3D2,4D2
InChIKeyLFCURAJBHDNUNG-KHORGVISSA-N
MW219.07 g/mol
LogP2.22
Rot. Bonds

About 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine

6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine (PubChem CID 137498464) has the molecular formula C8H7BrO2 and a molecular weight of 219.07 g/mol. Its IUPAC name is 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
PubChem CID137498464
Molecular FormulaC8H7BrO2
Molecular Weight219.07 g/mol
Exact Mass217.99
IUPAC Name6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
SMILES[2H]C1([2H])Oc2ccc(Br)cc2OC1([2H])[2H]
InChIInChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2/i3D2,4D2
InChIKeyLFCURAJBHDNUNG-KHORGVISSA-N
XLogP2.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
CID 117046659
8,16-dibromo-2,4-dioxatricyclo[12.4.0.05,10]octadeca-1(14),5(10),6,8,15,17-hexaene
CID 139060574
2-(1,3-benzodioxol-5-yloxy)-4-bromobenzaldehyde
CID 43364678
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 117046660
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,5,5-tetradeuterio-1H-imidazole
CID 175940328
2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline
CID 65342101
1,3-benzodioxol-5-yl-(5-bromo-1-benzofuran-2-yl)methanone
CID 28888936
3-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-1,4-benzoxazine
CID 116837297

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine?
The IUPAC name of 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine (CID 137498464) is 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine?
The canonical SMILES for 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine is [2H]C1([2H])Oc2ccc(Br)cc2OC1([2H])[2H].
What is the InChIKey of 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine?
The InChIKey is LFCURAJBHDNUNG-KHORGVISSA-N. The full InChI is InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2/i3D2,4D2.
What are the key properties of 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine?
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine has a molecular weight of 219.07 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine is sourced from PubChem (CID 137498464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).