7a-bromo-3aH-1,3-benzodioxole

C7H7BrO2 — CID 68820295

IUPAC7a-bromo-3aH-1,3-benzodioxole
SMILESBrC12C=CC=CC1OCO2
InChIInChI=1S/C7H7BrO2/c8-7-4-2-1-3-6(7)9-5-10-7/h1-4,6H,5H2
InChIKeyXKZDCOFNLDBYPQ-UHFFFAOYSA-N
MW203.03 g/mol
LogP1.58
Rot. Bonds

About 7a-bromo-3aH-1,3-benzodioxole

7a-bromo-3aH-1,3-benzodioxole (PubChem CID 68820295) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 7a-bromo-3aH-1,3-benzodioxole.

Molecular Properties

Compound Name7a-bromo-3aH-1,3-benzodioxole
PubChem CID68820295
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name7a-bromo-3aH-1,3-benzodioxole
SMILESBrC12C=CC=CC1OCO2
InChIInChI=1S/C7H7BrO2/c8-7-4-2-1-3-6(7)9-5-10-7/h1-4,6H,5H2
InChIKeyXKZDCOFNLDBYPQ-UHFFFAOYSA-N
XLogP1.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 7a-bromo-3aH-1,3-benzodioxole?
The IUPAC name of 7a-bromo-3aH-1,3-benzodioxole (CID 68820295) is 7a-bromo-3aH-1,3-benzodioxole.
What is the SMILES notation for 7a-bromo-3aH-1,3-benzodioxole?
The canonical SMILES for 7a-bromo-3aH-1,3-benzodioxole is BrC12C=CC=CC1OCO2.
What is the InChIKey of 7a-bromo-3aH-1,3-benzodioxole?
The InChIKey is XKZDCOFNLDBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2/c8-7-4-2-1-3-6(7)9-5-10-7/h1-4,6H,5H2.
What are the key properties of 7a-bromo-3aH-1,3-benzodioxole?
7a-bromo-3aH-1,3-benzodioxole has a molecular weight of 203.03 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-bromo-3aH-1,3-benzodioxole is sourced from PubChem (CID 68820295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).