5-bromo-1-hydroxy-2H-isoquinolin-3-one

C9H6BrNO2 — CID 20579032

IUPAC5-bromo-1-hydroxy-2H-isoquinolin-3-one
SMILESO=c1cc2c(Br)cccc2c(O)[nH]1
InChIInChI=1S/C9H6BrNO2/c10-7-3-1-2-5-6(7)4-8(12)11-9(5)13/h1-4H,(H2,11,12,13)
InChIKeySKKAZBVQAQLXHQ-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.00
Rot. Bonds

About 5-bromo-1-hydroxy-2H-isoquinolin-3-one

5-bromo-1-hydroxy-2H-isoquinolin-3-one (PubChem CID 20579032) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 5-bromo-1-hydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-bromo-1-hydroxy-2H-isoquinolin-3-one
PubChem CID20579032
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name5-bromo-1-hydroxy-2H-isoquinolin-3-one
SMILESO=c1cc2c(Br)cccc2c(O)[nH]1
InChIInChI=1S/C9H6BrNO2/c10-7-3-1-2-5-6(7)4-8(12)11-9(5)13/h1-4H,(H2,11,12,13)
InChIKeySKKAZBVQAQLXHQ-UHFFFAOYSA-N
XLogP2.00
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hydroxy-2H-isoquinolin-3-one?
The IUPAC name of 5-bromo-1-hydroxy-2H-isoquinolin-3-one (CID 20579032) is 5-bromo-1-hydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 5-bromo-1-hydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 5-bromo-1-hydroxy-2H-isoquinolin-3-one is O=c1cc2c(Br)cccc2c(O)[nH]1.
What is the InChIKey of 5-bromo-1-hydroxy-2H-isoquinolin-3-one?
The InChIKey is SKKAZBVQAQLXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-7-3-1-2-5-6(7)4-8(12)11-9(5)13/h1-4H,(H2,11,12,13).
What are the key properties of 5-bromo-1-hydroxy-2H-isoquinolin-3-one?
5-bromo-1-hydroxy-2H-isoquinolin-3-one has a molecular weight of 240.06 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 20579032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).