ethyl 3-bromo-4,5-dihydroxybenzoate

C9H9BrO4 — CID 118096682

IUPACethyl 3-bromo-4,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C9H9BrO4/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,11-12H,2H2,1H3
InChIKeyQQDFXIKNWLTEAB-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.04
Rot. Bonds2

About ethyl 3-bromo-4,5-dihydroxybenzoate

ethyl 3-bromo-4,5-dihydroxybenzoate (PubChem CID 118096682) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is ethyl 3-bromo-4,5-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4,5-dihydroxybenzoate
PubChem CID118096682
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Nameethyl 3-bromo-4,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C9H9BrO4/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,11-12H,2H2,1H3
InChIKeyQQDFXIKNWLTEAB-UHFFFAOYSA-N
XLogP2.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
ethyl 4-acetyl-3-bromobenzoate
CID 70257309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4,5-dihydroxybenzoate?
The IUPAC name of ethyl 3-bromo-4,5-dihydroxybenzoate (CID 118096682) is ethyl 3-bromo-4,5-dihydroxybenzoate.
What is the SMILES notation for ethyl 3-bromo-4,5-dihydroxybenzoate?
The canonical SMILES for ethyl 3-bromo-4,5-dihydroxybenzoate is CCOC(=O)c1cc(O)c(O)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4,5-dihydroxybenzoate?
The InChIKey is QQDFXIKNWLTEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,11-12H,2H2,1H3.
What are the key properties of ethyl 3-bromo-4,5-dihydroxybenzoate?
ethyl 3-bromo-4,5-dihydroxybenzoate has a molecular weight of 261.07 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4,5-dihydroxybenzoate is sourced from PubChem (CID 118096682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).