2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate

C16H12Br2Cl2O4 — CID 157480284

IUPAC2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Br.Cc1cc(Cl)cc(C(=O)O)c1Br
InChIInChI=1S/2C8H6BrClO2/c1-4-2-5(10)3-6(7(4)9)8(11)12;1-12-8(11)6-4-5(10)2-3-7(6)9/h2-3H,1H3,(H,11,12);2-4H,1H3
InChIKeyBWBUMZUOEKJPGN-UHFFFAOYSA-N
MW498.98 g/mol
LogP6.00
Rot. Bonds2

About 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate

2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate (PubChem CID 157480284) has the molecular formula C16H12Br2Cl2O4 and a molecular weight of 498.98 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate.

Molecular Properties

Compound Name2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
PubChem CID157480284
Molecular FormulaC16H12Br2Cl2O4
Molecular Weight498.98 g/mol
Exact Mass495.85
IUPAC Name2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Br.Cc1cc(Cl)cc(C(=O)O)c1Br
InChIInChI=1S/2C8H6BrClO2/c1-4-2-5(10)3-6(7(4)9)8(11)12;1-12-8(11)6-4-5(10)2-3-7(6)9/h2-3H,1H3,(H,11,12);2-4H,1H3
InChIKeyBWBUMZUOEKJPGN-UHFFFAOYSA-N
XLogP6.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
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CID 158790504
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
tert-butyl 2-bromo-5-chlorobenzoate
CID 59447603
methyl 3-bromo-5-chloro-2-hydroxybenzoate
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CID 170794913
2-bromo-N-(4-bromo-3-methylphenyl)-5-chlorobenzamide
CID 113221431
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
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CID 53226756

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate?
The IUPAC name of 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate (CID 157480284) is 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate.
What is the SMILES notation for 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate?
The canonical SMILES for 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1Br.Cc1cc(Cl)cc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate?
The InChIKey is BWBUMZUOEKJPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6BrClO2/c1-4-2-5(10)3-6(7(4)9)8(11)12;1-12-8(11)6-4-5(10)2-3-7(6)9/h2-3H,1H3,(H,11,12);2-4H,1H3.
What are the key properties of 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate?
2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate has a molecular weight of 498.98 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-methylbenzoic acid;methyl 2-bromo-5-chlorobenzoate is sourced from PubChem (CID 157480284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).