dimethyl 2-bromobenzene-1,3-dicarboxylate

C10H9BrO4 — CID 12699360

IUPACdimethyl 2-bromobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1Br
InChIInChI=1S/C10H9BrO4/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h3-5H,1-2H3
InChIKeyGHPOMFOMBISJGM-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.02
Rot. Bonds2

About dimethyl 2-bromobenzene-1,3-dicarboxylate

dimethyl 2-bromobenzene-1,3-dicarboxylate (PubChem CID 12699360) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is dimethyl 2-bromobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-bromobenzene-1,3-dicarboxylate
PubChem CID12699360
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Namedimethyl 2-bromobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1Br
InChIInChI=1S/C10H9BrO4/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h3-5H,1-2H3
InChIKeyGHPOMFOMBISJGM-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 2-bromobenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-3-(2-chloropropanoyl)benzoate
CID 134648539
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-bromo-3-(2-methoxyethenyl)benzoate
CID 140927615
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
methyl 2-bromo-3-(diethoxymethylideneamino)benzoate
CID 46868280
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 13416679
methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
CID 122688483
methyl (7R,8R)-7,8-dibromobicyclo[4.2.0]octa-1(6),2,4-triene-2-carboxylate
CID 11023628
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-bromobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-bromobenzene-1,3-dicarboxylate (CID 12699360) is dimethyl 2-bromobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-bromobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-bromobenzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC)c1Br.
What is the InChIKey of dimethyl 2-bromobenzene-1,3-dicarboxylate?
The InChIKey is GHPOMFOMBISJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h3-5H,1-2H3.
What are the key properties of dimethyl 2-bromobenzene-1,3-dicarboxylate?
dimethyl 2-bromobenzene-1,3-dicarboxylate has a molecular weight of 273.08 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-bromobenzene-1,3-dicarboxylate is sourced from PubChem (CID 12699360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).