7-bromo-2H-isoquinolin-3-one

C9H6BrNO — CID 22268240

IUPAC7-bromo-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(Br)cc2c[nH]1
InChIInChI=1S/C9H6BrNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-5H,(H,11,12)
InChIKeyBRRWUDMFAZPPKR-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.29
Rot. Bonds

About 7-bromo-2H-isoquinolin-3-one

7-bromo-2H-isoquinolin-3-one (PubChem CID 22268240) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 7-bromo-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-bromo-2H-isoquinolin-3-one
PubChem CID22268240
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name7-bromo-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(Br)cc2c[nH]1
InChIInChI=1S/C9H6BrNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-5H,(H,11,12)
InChIKeyBRRWUDMFAZPPKR-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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Related Compounds

3-Hydroxyisoquinoline
CID 2736554
2,3,5,6,7,8-Hexahydroisoquinolin-3-one
CID 14494728
8-Bromo-3-hydroxyisoquinoline
CID 45790178
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
6-Bromo-3-hydroxyisoquinoline
CID 46739149
5-Bromo-3-hydroxyisoquinoline
CID 57368525
[3,3'-Bipyridine]-6,6'(1H,1'H)-dione
CID 18373983
6-Amino-3(2H)-isoquinolinone
CID 97289954
5-Bromo-8-chloroisoquinolin-3-ol
CID 103351524
1-Bromoisoquinolin-3-ol
CID 119091665
6-Fluoroisoquinolin-3-ol
CID 21541267
4-Fluoroisoquinolin-3(2H)-one
CID 57336669

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2H-isoquinolin-3-one?
The IUPAC name of 7-bromo-2H-isoquinolin-3-one (CID 22268240) is 7-bromo-2H-isoquinolin-3-one.
What is the SMILES notation for 7-bromo-2H-isoquinolin-3-one?
The canonical SMILES for 7-bromo-2H-isoquinolin-3-one is O=c1cc2ccc(Br)cc2c[nH]1.
What is the InChIKey of 7-bromo-2H-isoquinolin-3-one?
The InChIKey is BRRWUDMFAZPPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-5H,(H,11,12).
What are the key properties of 7-bromo-2H-isoquinolin-3-one?
7-bromo-2H-isoquinolin-3-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 7-bromo-2H-isoquinolin-3-one is sourced from PubChem (CID 22268240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).