5-bromo-4-methyl-1,3-benzodioxole

C8H7BrO2 — CID 12514096

IUPAC5-bromo-4-methyl-1,3-benzodioxole
SMILESCc1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H7BrO2/c1-5-6(9)2-3-7-8(5)11-4-10-7/h2-3H,4H2,1H3
InChIKeyPUSAAKUITLSFMZ-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.49
Rot. Bonds

About 5-bromo-4-methyl-1,3-benzodioxole

5-bromo-4-methyl-1,3-benzodioxole (PubChem CID 12514096) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 5-bromo-4-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-4-methyl-1,3-benzodioxole
PubChem CID12514096
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name5-bromo-4-methyl-1,3-benzodioxole
SMILESCc1c(Br)ccc2c1OCO2
InChIInChI=1S/C8H7BrO2/c1-5-6(9)2-3-7-8(5)11-4-10-7/h2-3H,4H2,1H3
InChIKeyPUSAAKUITLSFMZ-UHFFFAOYSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-1,3-benzodioxole?
The IUPAC name of 5-bromo-4-methyl-1,3-benzodioxole (CID 12514096) is 5-bromo-4-methyl-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-4-methyl-1,3-benzodioxole?
The canonical SMILES for 5-bromo-4-methyl-1,3-benzodioxole is Cc1c(Br)ccc2c1OCO2.
What is the InChIKey of 5-bromo-4-methyl-1,3-benzodioxole?
The InChIKey is PUSAAKUITLSFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-5-6(9)2-3-7-8(5)11-4-10-7/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-4-methyl-1,3-benzodioxole?
5-bromo-4-methyl-1,3-benzodioxole has a molecular weight of 215.05 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-1,3-benzodioxole is sourced from PubChem (CID 12514096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).