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

C9H6BrNO — CID 10466183

IUPAC5-bromo-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)cccc12
InChIInChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
InChIKeyUKIWLFJYNMJPEG-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.29
Rot. Bonds

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

5-bromo-2H-isoquinolin-1-one (PubChem CID 10466183) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 5-bromo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-bromo-2H-isoquinolin-1-one
PubChem CID10466183
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name5-bromo-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Br)cccc12
InChIInChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
InChIKeyUKIWLFJYNMJPEG-UHFFFAOYSA-N
XLogP2.29
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2H-isoquinolin-1-one?
The IUPAC name of 5-bromo-2H-isoquinolin-1-one (CID 10466183) is 5-bromo-2H-isoquinolin-1-one.
What is the SMILES notation for 5-bromo-2H-isoquinolin-1-one?
The canonical SMILES for 5-bromo-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-2H-isoquinolin-1-one?
The InChIKey is UKIWLFJYNMJPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12).
What are the key properties of 5-bromo-2H-isoquinolin-1-one?
5-bromo-2H-isoquinolin-1-one has a molecular weight of 224.06 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2H-isoquinolin-1-one is sourced from PubChem (CID 10466183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).