7-bromo-2H-isoquinolin-1-one

C9H6BrNO — CID 11276133

IUPAC7-bromo-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
InChIKeyDSOKREQUHLPVFR-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.29
Rot. Bonds

About 7-bromo-2H-isoquinolin-1-one

7-bromo-2H-isoquinolin-1-one (PubChem CID 11276133) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 7-bromo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-2H-isoquinolin-1-one
PubChem CID11276133
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name7-bromo-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12)
InChIKeyDSOKREQUHLPVFR-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

1(2H)-Isoquinolinone
CID 10284
5-Bromo-1,2-dihydroisoquinolin-1-one
CID 10466183
3-bromo-N-propylbenzamide
CID 3118655
3-bromo-N-(4-phenylbutyl)benzamide
CID 2057509
n-Benzyl-4-bromobenzamide
CID 781117
3-bromo-N-(3-phenylpropyl)benzamide
CID 2169887
5-Bromo-1,2,3,4-tetrahydroisoquinolin-1-one
CID 21865472
4-Bromoisoindolin-1-one
CID 21907509
7-Bromo-3,4-dihydroisoquinolin-1(2H)-one
CID 25067330
4-Bromo-N-methylbenzamide
CID 186113
3-Bromo-N-methylbenzamide
CID 4294170
4-bromo-N-(4-phenylbutyl)benzamide
CID 2057443

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2H-isoquinolin-1-one?
The IUPAC name of 7-bromo-2H-isoquinolin-1-one (CID 11276133) is 7-bromo-2H-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-2H-isoquinolin-1-one?
The canonical SMILES for 7-bromo-2H-isoquinolin-1-one is O=c1[nH]ccc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-2H-isoquinolin-1-one?
The InChIKey is DSOKREQUHLPVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5H,(H,11,12).
What are the key properties of 7-bromo-2H-isoquinolin-1-one?
7-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 7-bromo-2H-isoquinolin-1-one is sourced from PubChem (CID 11276133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).