4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one

C16H12BrNO4 — CID 24962207

IUPAC4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one
SMILESCOc1cc(O)c2c(=O)n(-c3ccc(O)cc3)cc(Br)c2c1
InChIInChI=1S/C16H12BrNO4/c1-22-11-6-12-13(17)8-18(9-2-4-10(19)5-3-9)16(21)15(12)14(20)7-11/h2-8,19-20H,1H3
InChIKeyQJLDXJQEOCNNNN-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.17
Rot. Bonds2

About 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one

4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one (PubChem CID 24962207) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one
PubChem CID24962207
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one
SMILESCOc1cc(O)c2c(=O)n(-c3ccc(O)cc3)cc(Br)c2c1
InChIInChI=1S/C16H12BrNO4/c1-22-11-6-12-13(17)8-18(9-2-4-10(19)5-3-9)16(21)15(12)14(20)7-11/h2-8,19-20H,1H3
InChIKeyQJLDXJQEOCNNNN-UHFFFAOYSA-N
XLogP3.17
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one?
The IUPAC name of 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one (CID 24962207) is 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one.
What is the SMILES notation for 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one?
The canonical SMILES for 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one is COc1cc(O)c2c(=O)n(-c3ccc(O)cc3)cc(Br)c2c1.
What is the InChIKey of 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one?
The InChIKey is QJLDXJQEOCNNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-22-11-6-12-13(17)8-18(9-2-4-10(19)5-3-9)16(21)15(12)14(20)7-11/h2-8,19-20H,1H3.
What are the key properties of 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one?
4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one has a molecular weight of 362.18 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-hydroxy-2-(4-hydroxyphenyl)-6-methoxyisoquinolin-1-one is sourced from PubChem (CID 24962207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).