5-bromo-2,3-dihydro-1H-isoquinolin-4-one

C9H8BrNO — CID 121293887

IUPAC5-bromo-2,3-dihydro-1H-isoquinolin-4-one
SMILESO=C1CNCc2cccc(Br)c21
InChIInChI=1S/C9H8BrNO/c10-7-3-1-2-6-4-11-5-8(12)9(6)7/h1-3,11H,4-5H2
InChIKeySNPWVSFNGXWRFK-UHFFFAOYSA-N
MW226.07 g/mol
LogP1.74
Rot. Bonds

About 5-bromo-2,3-dihydro-1H-isoquinolin-4-one

5-bromo-2,3-dihydro-1H-isoquinolin-4-one (PubChem CID 121293887) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-isoquinolin-4-one.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-isoquinolin-4-one
PubChem CID121293887
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name5-bromo-2,3-dihydro-1H-isoquinolin-4-one
SMILESO=C1CNCc2cccc(Br)c21
InChIInChI=1S/C9H8BrNO/c10-7-3-1-2-6-4-11-5-8(12)9(6)7/h1-3,11H,4-5H2
InChIKeySNPWVSFNGXWRFK-UHFFFAOYSA-N
XLogP1.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dihydro-1H-isoquinolin-4-one
CID 23008851
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8-bromo-4H-isochromene-1,3-dione
CID 23597432
azane;2,3-dihydro-1H-isoindole
CID 23342931
benzene;2,3-dihydro-1H-isoindole
CID 161490745
6-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
CID 18732232
pyrrolidine-3,4-dione
CID 13027232
4-bromo-5,9-dihydrobenzo[7]annulene-6,7,8-trione
CID 54776316
2,3-dihydro-1H-isoindole;molecular hydrogen
CID 144672550
8-bromo-1,2,3,4-tetrahydroisoquinoline;ethane
CID 143708719
1-bromo-2-(2-bromo-6-methylphenyl)-3-methylbenzene
CID 14113190
8-bromo-3,3,4,4-tetramethyl-2H-naphthalen-1-one
CID 168848283

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-isoquinolin-4-one?
The IUPAC name of 5-bromo-2,3-dihydro-1H-isoquinolin-4-one (CID 121293887) is 5-bromo-2,3-dihydro-1H-isoquinolin-4-one.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-isoquinolin-4-one?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-isoquinolin-4-one is O=C1CNCc2cccc(Br)c21.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-isoquinolin-4-one?
The InChIKey is SNPWVSFNGXWRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-7-3-1-2-6-4-11-5-8(12)9(6)7/h1-3,11H,4-5H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-isoquinolin-4-one?
5-bromo-2,3-dihydro-1H-isoquinolin-4-one has a molecular weight of 226.07 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-isoquinolin-4-one is sourced from PubChem (CID 121293887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).