ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate

C11H15BrO3 — CID 176920388

IUPACethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)c(O)cc1Br
InChIInChI=1S/C9H9BrO3.C2H6/c1-5-3-6(9(12)13-2)7(10)4-8(5)11;1-2/h3-4,11H,1-2H3;1-2H3
InChIKeyPNZOOIUKNDTHND-UHFFFAOYSA-N
MW275.14 g/mol
LogP3.28
Rot. Bonds1

About ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate

ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate (PubChem CID 176920388) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
PubChem CID176920388
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Nameethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)c(O)cc1Br
InChIInChI=1S/C9H9BrO3.C2H6/c1-5-3-6(9(12)13-2)7(10)4-8(5)11;1-2/h3-4,11H,1-2H3;1-2H3
InChIKeyPNZOOIUKNDTHND-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 66545209
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 2-bromo-4-formyl-5-hydroxybenzoate
CID 90036125
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate?
The IUPAC name of ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate (CID 176920388) is ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate.
What is the SMILES notation for ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate?
The canonical SMILES for ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate is CC.COC(=O)c1cc(C)c(O)cc1Br.
What is the InChIKey of ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate?
The InChIKey is PNZOOIUKNDTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3.C2H6/c1-5-3-6(9(12)13-2)7(10)4-8(5)11;1-2/h3-4,11H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate?
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate has a molecular weight of 275.14 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate is sourced from PubChem (CID 176920388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).