ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

C14H11BrO6 — CID 134542218

IUPACethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C14H11BrO6/c1-2-21-14(20)7-3-6-4-8(15)11(17)13(19)10(6)12(18)9(16)5-7/h3-5,17,19H,2H2,1H3,(H,16,18)
InChIKeyUSJNYLLYCFKJIB-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.26
Rot. Bonds2

About ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate

ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 134542218) has the molecular formula C14H11BrO6 and a molecular weight of 355.14 g/mol. Its IUPAC name is ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID134542218
Molecular FormulaC14H11BrO6
Molecular Weight355.14 g/mol
Exact Mass353.97
IUPAC Nameethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C14H11BrO6/c1-2-21-14(20)7-3-6-4-8(15)11(17)13(19)10(6)12(18)9(16)5-7/h3-5,17,19H,2H2,1H3,(H,16,18)
InChIKeyUSJNYLLYCFKJIB-UHFFFAOYSA-N
XLogP2.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 134542218) is ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is CCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1.
What is the InChIKey of ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is USJNYLLYCFKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO6/c1-2-21-14(20)7-3-6-4-8(15)11(17)13(19)10(6)12(18)9(16)5-7/h3-5,17,19H,2H2,1H3,(H,16,18).
What are the key properties of ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 355.14 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 134542218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).