5-(bromomethyl)-1,3-benzodioxole

C8H7BrO2 — CID 6451423

IUPAC5-(bromomethyl)-1,3-benzodioxole
SMILESBrCc1ccc2c(c1)OCO2
InChIInChI=1S/C8H7BrO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
InChIKeyUNYHRXLMTSXVIB-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.31
Rot. Bonds1

About 5-(bromomethyl)-1,3-benzodioxole

5-(bromomethyl)-1,3-benzodioxole (PubChem CID 6451423) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-benzodioxole
PubChem CID6451423
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name5-(bromomethyl)-1,3-benzodioxole
SMILESBrCc1ccc2c(c1)OCO2
InChIInChI=1S/C8H7BrO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2
InChIKeyUNYHRXLMTSXVIB-UHFFFAOYSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Safrole
CID 5144
Isosafrole
CID 637796
Piperonylidene acetone
CID 6040503
Dihydrosafrole
CID 7197
Methyl Piperate
CID 9921021
(E)-3,4-Methylenedioxycinnamaldehyde
CID 5374493
Isomyristicin
CID 6436484
5-Propenyl-benzo-1,3-dioxole
CID 8439
Safrole oxide
CID 101123
Benzo-1,3-dioxole-5-carbonitrile
CID 78136
1,3-Benzodioxole, 5-methyl-
CID 81564
2-(1,3-Benzodioxol-5-ylmethylene)propanedinitrile
CID 18091

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-benzodioxole?
The IUPAC name of 5-(bromomethyl)-1,3-benzodioxole (CID 6451423) is 5-(bromomethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(bromomethyl)-1,3-benzodioxole?
The canonical SMILES for 5-(bromomethyl)-1,3-benzodioxole is BrCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(bromomethyl)-1,3-benzodioxole?
The InChIKey is UNYHRXLMTSXVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5H2.
What are the key properties of 5-(bromomethyl)-1,3-benzodioxole?
5-(bromomethyl)-1,3-benzodioxole has a molecular weight of 215.05 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-benzodioxole is sourced from PubChem (CID 6451423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).