methyl 2,4-dibromo-5-methoxybenzoate

C9H8Br2O3 — CID 155293809

IUPACmethyl 2,4-dibromo-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Br)cc1Br
InChIInChI=1S/C9H8Br2O3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
InChIKeyPEPOTDFPFMQLFJ-UHFFFAOYSA-N
MW323.97 g/mol
LogP3.01
Rot. Bonds2

About methyl 2,4-dibromo-5-methoxybenzoate

methyl 2,4-dibromo-5-methoxybenzoate (PubChem CID 155293809) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is methyl 2,4-dibromo-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2,4-dibromo-5-methoxybenzoate
PubChem CID155293809
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Namemethyl 2,4-dibromo-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Br)cc1Br
InChIInChI=1S/C9H8Br2O3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3
InChIKeyPEPOTDFPFMQLFJ-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
4-bromo-5-methoxy-2-methylbenzamide
CID 168987253
methyl 4-bromo-5-methoxy-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606891
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 4-bromo-2-[2-(dicyanomethylidene)hydrazinyl]-5-methoxybenzoate
CID 169338130
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dibromo-5-methoxybenzoate?
The IUPAC name of methyl 2,4-dibromo-5-methoxybenzoate (CID 155293809) is methyl 2,4-dibromo-5-methoxybenzoate.
What is the SMILES notation for methyl 2,4-dibromo-5-methoxybenzoate?
The canonical SMILES for methyl 2,4-dibromo-5-methoxybenzoate is COC(=O)c1cc(OC)c(Br)cc1Br.
What is the InChIKey of methyl 2,4-dibromo-5-methoxybenzoate?
The InChIKey is PEPOTDFPFMQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c1-13-8-3-5(9(12)14-2)6(10)4-7(8)11/h3-4H,1-2H3.
What are the key properties of methyl 2,4-dibromo-5-methoxybenzoate?
methyl 2,4-dibromo-5-methoxybenzoate has a molecular weight of 323.97 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dibromo-5-methoxybenzoate is sourced from PubChem (CID 155293809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).