methyl 3-bromo-2,5-dichlorobenzoate

C8H5BrCl2O2 — CID 57362641

IUPACmethyl 3-bromo-2,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(Br)c1Cl
InChIInChI=1S/C8H5BrCl2O2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,1H3
InChIKeyOHMVBWKRRWAFOK-UHFFFAOYSA-N
MW283.94 g/mol
LogP3.54
Rot. Bonds1

About methyl 3-bromo-2,5-dichlorobenzoate

methyl 3-bromo-2,5-dichlorobenzoate (PubChem CID 57362641) has the molecular formula C8H5BrCl2O2 and a molecular weight of 283.94 g/mol. Its IUPAC name is methyl 3-bromo-2,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2,5-dichlorobenzoate
PubChem CID57362641
Molecular FormulaC8H5BrCl2O2
Molecular Weight283.94 g/mol
Exact Mass281.88
IUPAC Namemethyl 3-bromo-2,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(Br)c1Cl
InChIInChI=1S/C8H5BrCl2O2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,1H3
InChIKeyOHMVBWKRRWAFOK-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

dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3-bromo-5-chloro-2-hydroxybenzoate
CID 53419622
methyl 3-bromo-2-chloro-5-formylbenzoate
CID 171024239
methyl 3-bromo-5-chloro-2-(chloromethyl)benzoate
CID 171024307
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
3-bromo-2,5-dichlorobenzamide
CID 131599127
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 8-bromo-3-chloronaphthalene-1-carboxylate
CID 154726007
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,5-dichlorobenzoate?
The IUPAC name of methyl 3-bromo-2,5-dichlorobenzoate (CID 57362641) is methyl 3-bromo-2,5-dichlorobenzoate.
What is the SMILES notation for methyl 3-bromo-2,5-dichlorobenzoate?
The canonical SMILES for methyl 3-bromo-2,5-dichlorobenzoate is COC(=O)c1cc(Cl)cc(Br)c1Cl.
What is the InChIKey of methyl 3-bromo-2,5-dichlorobenzoate?
The InChIKey is OHMVBWKRRWAFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrCl2O2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,1H3.
What are the key properties of methyl 3-bromo-2,5-dichlorobenzoate?
methyl 3-bromo-2,5-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 3-bromo-2,5-dichlorobenzoate is sourced from PubChem (CID 57362641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).