1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol

C7H11BrO2 — CID 134894530

IUPAC1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol
SMILESCC12COC(C)(O)C1(Br)C2
InChIInChI=1S/C7H11BrO2/c1-5-3-7(5,8)6(2,9)10-4-5/h9H,3-4H2,1-2H3
InChIKeyRNYNXNOJEIVJEV-UHFFFAOYSA-N
MW207.07 g/mol
LogP1.27
Rot. Bonds

About 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol

1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol (PubChem CID 134894530) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol
PubChem CID134894530
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol
SMILESCC12COC(C)(O)C1(Br)C2
InChIInChI=1S/C7H11BrO2/c1-5-3-7(5,8)6(2,9)10-4-5/h9H,3-4H2,1-2H3
InChIKeyRNYNXNOJEIVJEV-UHFFFAOYSA-N
XLogP1.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol?
The IUPAC name of 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol (CID 134894530) is 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol is CC12COC(C)(O)C1(Br)C2.
What is the InChIKey of 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol?
The InChIKey is RNYNXNOJEIVJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-5-3-7(5,8)6(2,9)10-4-5/h9H,3-4H2,1-2H3.
What are the key properties of 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol?
1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol has a molecular weight of 207.07 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethyl-3-oxabicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 134894530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).