6-bromo-8aH-isoquinolin-3-one

C9H6BrNO — CID 75210826

IUPAC6-bromo-8aH-isoquinolin-3-one
SMILESO=C1C=C2C=C(Br)C=CC2C=N1
InChIInChI=1S/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-6H
InChIKeyOTLABBBSGHUQPP-UHFFFAOYSA-N
MW224.06 g/mol
LogP1.99
Rot. Bonds

About 6-bromo-8aH-isoquinolin-3-one

6-bromo-8aH-isoquinolin-3-one (PubChem CID 75210826) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 6-bromo-8aH-isoquinolin-3-one.

Molecular Properties

Compound Name6-bromo-8aH-isoquinolin-3-one
PubChem CID75210826
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name6-bromo-8aH-isoquinolin-3-one
SMILESO=C1C=C2C=C(Br)C=CC2C=N1
InChIInChI=1S/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-6H
InChIKeyOTLABBBSGHUQPP-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-3-one
CID 73795662
7H-isoquinolin-3-one
CID 156505306
4-bromo-4aH-quinolin-2-one
CID 71303285
6-bromo-8aH-isoquinolin-1-one
CID 71303910
7-bromo-8aH-isoquinolin-1-one
CID 71304010
8-bromo-8aH-isoquinolin-1-one
CID 71304076
6-bromo-4aH-quinolin-2-one
CID 71650442
7-bromo-4aH-quinolin-2-one
CID 72218687
6-methyl-8aH-isoquinolin-3-one
CID 72218700
6-chloro-8aH-isoquinolin-3-one
CID 77306234
7-chloro-8aH-isoquinolin-3-one
CID 77306279
8aH-isoquinolin-3-one
CID 77416988

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8aH-isoquinolin-3-one?
The IUPAC name of 6-bromo-8aH-isoquinolin-3-one (CID 75210826) is 6-bromo-8aH-isoquinolin-3-one.
What is the SMILES notation for 6-bromo-8aH-isoquinolin-3-one?
The canonical SMILES for 6-bromo-8aH-isoquinolin-3-one is O=C1C=C2C=C(Br)C=CC2C=N1.
What is the InChIKey of 6-bromo-8aH-isoquinolin-3-one?
The InChIKey is OTLABBBSGHUQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-6H.
What are the key properties of 6-bromo-8aH-isoquinolin-3-one?
6-bromo-8aH-isoquinolin-3-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 6-bromo-8aH-isoquinolin-3-one is sourced from PubChem (CID 75210826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).