methyl 2,3,4-tribromo-5-hydroxybenzoate

C8H5Br3O3 — CID 11101175

IUPACmethyl 2,3,4-tribromo-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(Br)c(Br)c1Br
InChIInChI=1S/C8H5Br3O3/c1-14-8(13)3-2-4(12)6(10)7(11)5(3)9/h2,12H,1H3
InChIKeyDSZKRRGCPQSDBI-UHFFFAOYSA-N
MW388.84 g/mol
LogP3.47
Rot. Bonds1

About methyl 2,3,4-tribromo-5-hydroxybenzoate

methyl 2,3,4-tribromo-5-hydroxybenzoate (PubChem CID 11101175) has the molecular formula C8H5Br3O3 and a molecular weight of 388.84 g/mol. Its IUPAC name is methyl 2,3,4-tribromo-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2,3,4-tribromo-5-hydroxybenzoate
PubChem CID11101175
Molecular FormulaC8H5Br3O3
Molecular Weight388.84 g/mol
Exact Mass385.78
IUPAC Namemethyl 2,3,4-tribromo-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(Br)c(Br)c1Br
InChIInChI=1S/C8H5Br3O3/c1-14-8(13)3-2-4(12)6(10)7(11)5(3)9/h2,12H,1H3
InChIKeyDSZKRRGCPQSDBI-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-tribromo-5-hydroxybenzoate?
The IUPAC name of methyl 2,3,4-tribromo-5-hydroxybenzoate (CID 11101175) is methyl 2,3,4-tribromo-5-hydroxybenzoate.
What is the SMILES notation for methyl 2,3,4-tribromo-5-hydroxybenzoate?
The canonical SMILES for methyl 2,3,4-tribromo-5-hydroxybenzoate is COC(=O)c1cc(O)c(Br)c(Br)c1Br.
What is the InChIKey of methyl 2,3,4-tribromo-5-hydroxybenzoate?
The InChIKey is DSZKRRGCPQSDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br3O3/c1-14-8(13)3-2-4(12)6(10)7(11)5(3)9/h2,12H,1H3.
What are the key properties of methyl 2,3,4-tribromo-5-hydroxybenzoate?
methyl 2,3,4-tribromo-5-hydroxybenzoate has a molecular weight of 388.84 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-tribromo-5-hydroxybenzoate is sourced from PubChem (CID 11101175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).