dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate

C12H13BrO4 — CID 164920115

IUPACdimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C)c(C)c(Br)c1C(=O)OC
InChIInChI=1S/C12H13BrO4/c1-6-5-8(11(14)16-3)9(12(15)17-4)10(13)7(6)2/h5H,1-4H3
InChIKeyYGVHHFMTFJIENE-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.64
Rot. Bonds2

About dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate

dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate (PubChem CID 164920115) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
PubChem CID164920115
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namedimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(C)c(C)c(Br)c1C(=O)OC
InChIInChI=1S/C12H13BrO4/c1-6-5-8(11(14)16-3)9(12(15)17-4)10(13)7(6)2/h5H,1-4H3
InChIKeyYGVHHFMTFJIENE-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
methyl 2-bromo-3,4,5,6-tetramethylbenzoate
CID 617466
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
CID 165349168
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
methyl 2-amino-6-bromo-3,5-dimethylbenzoate
CID 102741946
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate (CID 164920115) is dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate is COC(=O)c1cc(C)c(C)c(Br)c1C(=O)OC.
What is the InChIKey of dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate?
The InChIKey is YGVHHFMTFJIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-6-5-8(11(14)16-3)9(12(15)17-4)10(13)7(6)2/h5H,1-4H3.
What are the key properties of dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate?
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate has a molecular weight of 301.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 164920115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).