methyl 5-bromo-2,4-dichlorobenzoate

C8H5BrCl2O2 — CID 75360955

IUPACmethyl 5-bromo-2,4-dichlorobenzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1Cl
InChIInChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3H,1H3
InChIKeyZXIAQYXTJFKZFD-UHFFFAOYSA-N
MW283.94 g/mol
LogP3.54
Rot. Bonds1

About methyl 5-bromo-2,4-dichlorobenzoate

methyl 5-bromo-2,4-dichlorobenzoate (PubChem CID 75360955) has the molecular formula C8H5BrCl2O2 and a molecular weight of 283.94 g/mol. Its IUPAC name is methyl 5-bromo-2,4-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2,4-dichlorobenzoate
PubChem CID75360955
Molecular FormulaC8H5BrCl2O2
Molecular Weight283.94 g/mol
Exact Mass281.88
IUPAC Namemethyl 5-bromo-2,4-dichlorobenzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1Cl
InChIInChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3H,1H3
InChIKeyZXIAQYXTJFKZFD-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.94
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 5-bromo-2-chloro-4-isocyanobenzoate
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methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
methyl 5-bromo-4-chloro-2-(propan-2-yloxycarbonylamino)benzoate
CID 68679468
methyl 2,4-dichloro-5-hydrazinylbenzoate
CID 57422972
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 2,4-dichloro-5-fluorosulfonylbenzoate
CID 122236166
methyl 2-amino-5-bromo-6-chloropyridine-3-carboxylate
CID 131521858

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2,4-dichlorobenzoate?
The IUPAC name of methyl 5-bromo-2,4-dichlorobenzoate (CID 75360955) is methyl 5-bromo-2,4-dichlorobenzoate.
What is the SMILES notation for methyl 5-bromo-2,4-dichlorobenzoate?
The canonical SMILES for methyl 5-bromo-2,4-dichlorobenzoate is COC(=O)c1cc(Br)c(Cl)cc1Cl.
What is the InChIKey of methyl 5-bromo-2,4-dichlorobenzoate?
The InChIKey is ZXIAQYXTJFKZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3H,1H3.
What are the key properties of methyl 5-bromo-2,4-dichlorobenzoate?
methyl 5-bromo-2,4-dichlorobenzoate has a molecular weight of 283.94 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2,4-dichlorobenzoate is sourced from PubChem (CID 75360955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).