1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate

C10H9BrO4 — CID 174737774

IUPAC1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OBr)c(C)c1
InChIInChI=1S/C10H9BrO4/c1-6-5-7(9(12)14-2)3-4-8(6)10(13)15-11/h3-5H,1-2H3
InChIKeyBRRQKSPAFNSKLR-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.25
Rot. Bonds2

About 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate

1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 174737774) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
PubChem CID174737774
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OBr)c(C)c1
InChIInChI=1S/C10H9BrO4/c1-6-5-7(9(12)14-2)3-4-8(6)10(13)15-11/h3-5H,1-2H3
InChIKeyBRRQKSPAFNSKLR-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-(2-ethylbutanoyl)-3-methylbenzoate
CID 146011231
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 170164863
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112

Frequently Asked Questions

What is the IUPAC name of 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate (CID 174737774) is 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OBr)c(C)c1.
What is the InChIKey of 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is BRRQKSPAFNSKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-6-5-7(9(12)14-2)3-4-8(6)10(13)15-11/h3-5H,1-2H3.
What are the key properties of 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 273.08 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 174737774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).