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

C13H9BrO6 — CID 134544084

IUPACmethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C13H9BrO6/c1-20-13(19)6-2-5-3-7(14)10(16)12(18)9(5)11(17)8(15)4-6/h2-4,16,18H,1H3,(H,15,17)
InChIKeyYGMIMBRCJYLGTQ-UHFFFAOYSA-N
MW341.11 g/mol
LogP1.87
Rot. Bonds1

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

methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 134544084) has the molecular formula C13H9BrO6 and a molecular weight of 341.11 g/mol. Its IUPAC name is methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID134544084
Molecular FormulaC13H9BrO6
Molecular Weight341.11 g/mol
Exact Mass339.96
IUPAC Namemethyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C13H9BrO6/c1-20-13(19)6-2-5-3-7(14)10(16)12(18)9(5)11(17)8(15)4-6/h2-4,16,18H,1H3,(H,15,17)
InChIKeyYGMIMBRCJYLGTQ-UHFFFAOYSA-N
XLogP1.87
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.11
LogP ≤ 51.87
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 methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 134544084) is methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1.
What is the InChIKey of methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is YGMIMBRCJYLGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO6/c1-20-13(19)6-2-5-3-7(14)10(16)12(18)9(5)11(17)8(15)4-6/h2-4,16,18H,1H3,(H,15,17).
What are the key properties of methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 341.11 g/mol, XLogP of 1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 134544084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).