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

C16H15BrO6 — CID 134558344

IUPACbutyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C16H15BrO6/c1-2-3-4-23-16(22)9-5-8-6-10(17)13(19)15(21)12(8)14(20)11(18)7-9/h5-7,19,21H,2-4H2,1H3,(H,18,20)
InChIKeyYICQAWJXBNRZOC-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.04
Rot. Bonds4

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

butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 134558344) has the molecular formula C16H15BrO6 and a molecular weight of 383.19 g/mol. Its IUPAC name is butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namebutyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID134558344
Molecular FormulaC16H15BrO6
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Namebutyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1
InChIInChI=1S/C16H15BrO6/c1-2-3-4-23-16(22)9-5-8-6-10(17)13(19)15(21)12(8)14(20)11(18)7-9/h5-7,19,21H,2-4H2,1H3,(H,18,20)
InChIKeyYICQAWJXBNRZOC-UHFFFAOYSA-N
XLogP3.04
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 134558344) is butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is CCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1.
What is the InChIKey of butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is YICQAWJXBNRZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO6/c1-2-3-4-23-16(22)9-5-8-6-10(17)13(19)15(21)12(8)14(20)11(18)7-9/h5-7,19,21H,2-4H2,1H3,(H,18,20).
What are the key properties of butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate?
butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 383.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-bromo-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 134558344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).