methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate

C10H9BrO4 — CID 68791362

IUPACmethyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(Br)cc2c(c1C)OCO2
InChIInChI=1S/C10H9BrO4/c1-5-8(10(12)13-2)6(11)3-7-9(5)15-4-14-7/h3H,4H2,1-2H3
InChIKeyYOQFVWBXRNTCOY-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.27
Rot. Bonds1

About methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate

methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate (PubChem CID 68791362) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
PubChem CID68791362
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Namemethyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(Br)cc2c(c1C)OCO2
InChIInChI=1S/C10H9BrO4/c1-5-8(10(12)13-2)6(11)3-7-9(5)15-4-14-7/h3H,4H2,1-2H3
InChIKeyYOQFVWBXRNTCOY-UHFFFAOYSA-N
XLogP2.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate (CID 68791362) is methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(Br)cc2c(c1C)OCO2.
What is the InChIKey of methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is YOQFVWBXRNTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-5-8(10(12)13-2)6(11)3-7-9(5)15-4-14-7/h3H,4H2,1-2H3.
What are the key properties of methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate?
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 273.08 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 68791362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).