ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate

C10H11BrO5 — CID 25016408

IUPACethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
SMILESCCOC(=O)c1c(O)c(O)cc(Br)c1OC
InChIInChI=1S/C10H11BrO5/c1-3-16-10(14)7-8(13)6(12)4-5(11)9(7)15-2/h4,12-13H,3H2,1-2H3
InChIKeyRBPFPIQYTCTEBN-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.05
Rot. Bonds3

About ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate

ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate (PubChem CID 25016408) has the molecular formula C10H11BrO5 and a molecular weight of 291.10 g/mol. Its IUPAC name is ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
PubChem CID25016408
Molecular FormulaC10H11BrO5
Molecular Weight291.10 g/mol
Exact Mass289.98
IUPAC Nameethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
SMILESCCOC(=O)c1c(O)c(O)cc(Br)c1OC
InChIInChI=1S/C10H11BrO5/c1-3-16-10(14)7-8(13)6(12)4-5(11)9(7)15-2/h4,12-13H,3H2,1-2H3
InChIKeyRBPFPIQYTCTEBN-UHFFFAOYSA-N
XLogP2.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4,6-dihydroxy-3-methoxy-2-methylbenzoate
CID 10987943
ethyl 6-bromo-3-fluoro-2-methoxybenzoate
CID 171010405
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 3-bromo-6-(dibromomethyl)-2-methoxybenzoate
CID 67107936
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 1,3-dihydroxy-6-methoxynaphthalene-2-carboxylate
CID 11425494
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate?
The IUPAC name of ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate (CID 25016408) is ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate.
What is the SMILES notation for ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate?
The canonical SMILES for ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate is CCOC(=O)c1c(O)c(O)cc(Br)c1OC.
What is the InChIKey of ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate?
The InChIKey is RBPFPIQYTCTEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO5/c1-3-16-10(14)7-8(13)6(12)4-5(11)9(7)15-2/h4,12-13H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate?
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate has a molecular weight of 291.10 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate is sourced from PubChem (CID 25016408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).