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

C15H13BrO6 — CID 134542047

IUPACpropyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C15H13BrO6/c1-2-3-22-15(21)8-4-7-5-9(16)12(18)14(20)11(7)13(19)10(17)6-8/h4-6,18,20H,2-3H2,1H3,(H,17,19)
InChIKeyXZYHLKMGTKLENS-UHFFFAOYSA-N
MW369.17 g/mol
LogP2.65
Rot. Bonds3

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

propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 134542047) has the molecular formula C15H13BrO6 and a molecular weight of 369.17 g/mol. Its IUPAC name is propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namepropyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID134542047
Molecular FormulaC15H13BrO6
Molecular Weight369.17 g/mol
Exact Mass367.99
IUPAC Namepropyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C15H13BrO6/c1-2-3-22-15(21)8-4-7-5-9(16)12(18)14(20)11(7)13(19)10(17)6-8/h4-6,18,20H,2-3H2,1H3,(H,17,19)
InChIKeyXZYHLKMGTKLENS-UHFFFAOYSA-N
XLogP2.65
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 52.65
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 propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 134542047) is propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is CCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1.
What is the InChIKey of propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is XZYHLKMGTKLENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO6/c1-2-3-22-15(21)8-4-7-5-9(16)12(18)14(20)11(7)13(19)10(17)6-8/h4-6,18,20H,2-3H2,1H3,(H,17,19).
What are the key properties of propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 369.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 134542047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).