ethyl 4-bromo-3,5-dihydroxybenzoate

C9H9BrO4 — CID 57419684

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

About ethyl 4-bromo-3,5-dihydroxybenzoate

ethyl 4-bromo-3,5-dihydroxybenzoate (PubChem CID 57419684) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is ethyl 4-bromo-3,5-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3,5-dihydroxybenzoate
PubChem CID57419684
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Nameethyl 4-bromo-3,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(Br)c(O)c1
InChIInChI=1S/C9H9BrO4/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,11-12H,2H2,1H3
InChIKeyZNJKJGZYGTUKKM-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

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Related Compounds

ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 3-amino-4-bromo-5-methoxybenzoate
CID 171021080
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3,5-dihydroxybenzoate?
The IUPAC name of ethyl 4-bromo-3,5-dihydroxybenzoate (CID 57419684) is ethyl 4-bromo-3,5-dihydroxybenzoate.
What is the SMILES notation for ethyl 4-bromo-3,5-dihydroxybenzoate?
The canonical SMILES for ethyl 4-bromo-3,5-dihydroxybenzoate is CCOC(=O)c1cc(O)c(Br)c(O)c1.
What is the InChIKey of ethyl 4-bromo-3,5-dihydroxybenzoate?
The InChIKey is ZNJKJGZYGTUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,11-12H,2H2,1H3.
What are the key properties of ethyl 4-bromo-3,5-dihydroxybenzoate?
ethyl 4-bromo-3,5-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 4-bromo-3,5-dihydroxybenzoate is sourced from PubChem (CID 57419684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).