7-bromo-8aH-isoquinolin-1-one

C9H6BrNO — CID 71304010

IUPAC7-bromo-8aH-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC(Br)=CC12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5,8H
InChIKeyGDMHZRIFLRGRML-UHFFFAOYSA-N
MW224.06 g/mol
LogP1.99
Rot. Bonds

About 7-bromo-8aH-isoquinolin-1-one

7-bromo-8aH-isoquinolin-1-one (PubChem CID 71304010) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 7-bromo-8aH-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-8aH-isoquinolin-1-one
PubChem CID71304010
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name7-bromo-8aH-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC(Br)=CC12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5,8H
InChIKeyGDMHZRIFLRGRML-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-8aH-isoquinolin-1-one
CID 72210889
7-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211761
6-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211762
6-bromo-8-fluoro-8aH-isoquinolin-1-one
CID 72400156
7-fluoro-8aH-isoquinolin-1-one
CID 73877860
8-fluoro-8aH-isoquinolin-1-one
CID 75089230
8aH-isoquinolin-1-one
CID 45051642
ethane;4-methyl-8aH-isoquinolin-1-one
CID 56630927
4-methyl-8aH-isoquinolin-1-one
CID 56630928
7,8-dimethyl-10aH-benzo[g]isoquinolin-1-one
CID 72475894
6,7-dimethyl-8aH-isoquinolin-1-one
CID 85279786
9-Bromo-4-azatricyclo[9.4.0.02,7]pentadeca-1,4,6,8,10,12,14-heptaen-3-one
CID 141486450

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8aH-isoquinolin-1-one?
The IUPAC name of 7-bromo-8aH-isoquinolin-1-one (CID 71304010) is 7-bromo-8aH-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-8aH-isoquinolin-1-one?
The canonical SMILES for 7-bromo-8aH-isoquinolin-1-one is O=C1N=CC=C2C=CC(Br)=CC12.
What is the InChIKey of 7-bromo-8aH-isoquinolin-1-one?
The InChIKey is GDMHZRIFLRGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5,8H.
What are the key properties of 7-bromo-8aH-isoquinolin-1-one?
7-bromo-8aH-isoquinolin-1-one has a molecular weight of 224.06 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8aH-isoquinolin-1-one is sourced from PubChem (CID 71304010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).