4-bromo-1,2-dideuteriooxybenzene

C6H5BrO2 — CID 168744345

IUPAC4-bromo-1,2-dideuteriooxybenzene
SMILES[2H]Oc1ccc(Br)cc1O[2H]
InChIInChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i/hD2
InChIKeyAQVKHRQMAUJBBP-ZSJDYOACSA-N
MW191.02 g/mol
LogP1.86
Rot. Bonds2

About 4-bromo-1,2-dideuteriooxybenzene

4-bromo-1,2-dideuteriooxybenzene (PubChem CID 168744345) has the molecular formula C6H5BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 4-bromo-1,2-dideuteriooxybenzene.

Molecular Properties

Compound Name4-bromo-1,2-dideuteriooxybenzene
PubChem CID168744345
Molecular FormulaC6H5BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name4-bromo-1,2-dideuteriooxybenzene
SMILES[2H]Oc1ccc(Br)cc1O[2H]
InChIInChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i/hD2
InChIKeyAQVKHRQMAUJBBP-ZSJDYOACSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dideuteriooxybenzene?
The IUPAC name of 4-bromo-1,2-dideuteriooxybenzene (CID 168744345) is 4-bromo-1,2-dideuteriooxybenzene.
What is the SMILES notation for 4-bromo-1,2-dideuteriooxybenzene?
The canonical SMILES for 4-bromo-1,2-dideuteriooxybenzene is [2H]Oc1ccc(Br)cc1O[2H].
What is the InChIKey of 4-bromo-1,2-dideuteriooxybenzene?
The InChIKey is AQVKHRQMAUJBBP-ZSJDYOACSA-N. The full InChI is InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i/hD2.
What are the key properties of 4-bromo-1,2-dideuteriooxybenzene?
4-bromo-1,2-dideuteriooxybenzene has a molecular weight of 191.02 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dideuteriooxybenzene is sourced from PubChem (CID 168744345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).