3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane

C7H13BrO — CID 10655458

IUPAC3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane
SMILES[2H]C1([2H])OC1CC(C)(C)CBr
InChIInChI=1S/C7H13BrO/c1-7(2,5-8)3-6-4-9-6/h6H,3-5H2,1-2H3/i4D2
InChIKeyMLDWKEOYLOCNDH-APZFVMQVSA-N
MW195.10 g/mol
LogP2.20
Rot. Bonds3

About 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane

3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane (PubChem CID 10655458) has the molecular formula C7H13BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane
PubChem CID10655458
Molecular FormulaC7H13BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane
SMILES[2H]C1([2H])OC1CC(C)(C)CBr
InChIInChI=1S/C7H13BrO/c1-7(2,5-8)3-6-4-9-6/h6H,3-5H2,1-2H3/i4D2
InChIKeyMLDWKEOYLOCNDH-APZFVMQVSA-N
XLogP2.20
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane (CID 10655458) is 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane is [2H]C1([2H])OC1CC(C)(C)CBr.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane?
The InChIKey is MLDWKEOYLOCNDH-APZFVMQVSA-N. The full InChI is InChI=1S/C7H13BrO/c1-7(2,5-8)3-6-4-9-6/h6H,3-5H2,1-2H3/i4D2.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane?
3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane has a molecular weight of 195.10 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)-2,2-dideuteriooxirane is sourced from PubChem (CID 10655458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).