methyl 3,5-dibromobenzoate

C8H6Br2O2 — CID 621923

IUPACmethyl 3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKeyGSMAWUZTAIOCPL-UHFFFAOYSA-N
MW293.94 g/mol
LogP3.00
Rot. Bonds1

About methyl 3,5-dibromobenzoate

methyl 3,5-dibromobenzoate (PubChem CID 621923) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is methyl 3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromobenzoate
PubChem CID621923
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Namemethyl 3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKeyGSMAWUZTAIOCPL-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethylhexyl 2,3,4,5-tetrabromobenzoate
CID 71316600
Methyl 4-bromobenzoate
CID 12081
3-Bromobenzoic acid
CID 11456
Methyl 2-bromobenzoate
CID 11894
Methyl 3-bromobenzoate
CID 12070
Benzoic acid, 3,5-dibromo-
CID 12063
Methyl 4-(bromomethyl)benzoate
CID 256687
Ethyl 3-bromobenzoate
CID 90488
Benzyl 4-bromobenzoate
CID 603177
Ethyl 2-bromobenzoate
CID 80186
1,3-Benzenedicarboxylic acid, 5-bromo-, 1,3-dimethyl ester
CID 103954
Benzoic acid, 2-bromo-5-fluoro-, ethyl ester
CID 15037299

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromobenzoate?
The IUPAC name of methyl 3,5-dibromobenzoate (CID 621923) is methyl 3,5-dibromobenzoate.
What is the SMILES notation for methyl 3,5-dibromobenzoate?
The canonical SMILES for methyl 3,5-dibromobenzoate is COC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of methyl 3,5-dibromobenzoate?
The InChIKey is GSMAWUZTAIOCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3.
What are the key properties of methyl 3,5-dibromobenzoate?
methyl 3,5-dibromobenzoate has a molecular weight of 293.94 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromobenzoate is sourced from PubChem (CID 621923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).