5-bromo-6-methyl-1,3-benzodioxole;ethane

C12H19BrO2 — CID 143259680

IUPAC5-bromo-6-methyl-1,3-benzodioxole;ethane
SMILESCC.CC.Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H7BrO2.2C2H6/c1-5-2-7-8(3-6(5)9)11-4-10-7;2*1-2/h2-3H,4H2,1H3;2*1-2H3
InChIKeyOIDSYDLLRMPZRG-UHFFFAOYSA-N
MW275.19 g/mol
LogP4.54
Rot. Bonds

About 5-bromo-6-methyl-1,3-benzodioxole;ethane

5-bromo-6-methyl-1,3-benzodioxole;ethane (PubChem CID 143259680) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 5-bromo-6-methyl-1,3-benzodioxole;ethane.

Molecular Properties

Compound Name5-bromo-6-methyl-1,3-benzodioxole;ethane
PubChem CID143259680
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name5-bromo-6-methyl-1,3-benzodioxole;ethane
SMILESCC.CC.Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C8H7BrO2.2C2H6/c1-5-2-7-8(3-6(5)9)11-4-10-7;2*1-2/h2-3H,4H2,1H3;2*1-2H3
InChIKeyOIDSYDLLRMPZRG-UHFFFAOYSA-N
XLogP4.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-1,3-benzodioxole;ethane?
The IUPAC name of 5-bromo-6-methyl-1,3-benzodioxole;ethane (CID 143259680) is 5-bromo-6-methyl-1,3-benzodioxole;ethane.
What is the SMILES notation for 5-bromo-6-methyl-1,3-benzodioxole;ethane?
The canonical SMILES for 5-bromo-6-methyl-1,3-benzodioxole;ethane is CC.CC.Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 5-bromo-6-methyl-1,3-benzodioxole;ethane?
The InChIKey is OIDSYDLLRMPZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2.2C2H6/c1-5-2-7-8(3-6(5)9)11-4-10-7;2*1-2/h2-3H,4H2,1H3;2*1-2H3.
What are the key properties of 5-bromo-6-methyl-1,3-benzodioxole;ethane?
5-bromo-6-methyl-1,3-benzodioxole;ethane has a molecular weight of 275.19 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-1,3-benzodioxole;ethane is sourced from PubChem (CID 143259680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).