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

C10H8BrNO — CID 134989907

IUPAC1-bromo-7-methyl-2H-isoquinolin-3-one
SMILESCc1ccc2cc(=O)[nH]c(Br)c2c1
InChIInChI=1S/C10H8BrNO/c1-6-2-3-7-5-9(13)12-10(11)8(7)4-6/h2-5H,1H3,(H,12,13)
InChIKeyOYNBUVSGTPVKGO-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.60
Rot. Bonds

About 1-bromo-7-methyl-2H-isoquinolin-3-one

1-bromo-7-methyl-2H-isoquinolin-3-one (PubChem CID 134989907) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 1-bromo-7-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-bromo-7-methyl-2H-isoquinolin-3-one
PubChem CID134989907
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name1-bromo-7-methyl-2H-isoquinolin-3-one
SMILESCc1ccc2cc(=O)[nH]c(Br)c2c1
InChIInChI=1S/C10H8BrNO/c1-6-2-3-7-5-9(13)12-10(11)8(7)4-6/h2-5H,1H3,(H,12,13)
InChIKeyOYNBUVSGTPVKGO-UHFFFAOYSA-N
XLogP2.60
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,8-Dimethylisoquinolin-3-ol
CID 3238513
1,6-Dimethylisoquinolin-3-ol
CID 3240963
1-Methylisoquinolin-3-ol
CID 3242031
1-Chloroisoquinolin-3-ol
CID 19898639
1-Bromoisoquinolin-3-ol
CID 119091665
1-Iodoisoquinolin-3-ol
CID 119091666
1-ethyl-2H-isoquinolin-3-one
CID 11182908
1-chloro-7-methyl-2H-isoquinolin-3-one
CID 134912708
1-iodo-7-methyl-2H-isoquinolin-3-one
CID 134912709
1-chloro-6-methyl-2H-isoquinolin-3-one
CID 134913150
1-bromo-6,7-dichloro-2H-isoquinolin-3-one
CID 134989698
1-bromo-6-methyl-2H-isoquinolin-3-one
CID 134989876

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-methyl-2H-isoquinolin-3-one?
The IUPAC name of 1-bromo-7-methyl-2H-isoquinolin-3-one (CID 134989907) is 1-bromo-7-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 1-bromo-7-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 1-bromo-7-methyl-2H-isoquinolin-3-one is Cc1ccc2cc(=O)[nH]c(Br)c2c1.
What is the InChIKey of 1-bromo-7-methyl-2H-isoquinolin-3-one?
The InChIKey is OYNBUVSGTPVKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-6-2-3-7-5-9(13)12-10(11)8(7)4-6/h2-5H,1H3,(H,12,13).
What are the key properties of 1-bromo-7-methyl-2H-isoquinolin-3-one?
1-bromo-7-methyl-2H-isoquinolin-3-one has a molecular weight of 238.08 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 134989907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).