1-bromo-6-chloro-2H-isoquinolin-3-one

C9H5BrClNO — CID 134989980

IUPAC1-bromo-6-chloro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)ccc2c(Br)[nH]1
InChIInChI=1S/C9H5BrClNO/c10-9-7-2-1-6(11)3-5(7)4-8(13)12-9/h1-4H,(H,12,13)
InChIKeyRHXMOHQHEAAGJI-UHFFFAOYSA-N
MW258.50 g/mol
LogP2.94
Rot. Bonds

About 1-bromo-6-chloro-2H-isoquinolin-3-one

1-bromo-6-chloro-2H-isoquinolin-3-one (PubChem CID 134989980) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 1-bromo-6-chloro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-bromo-6-chloro-2H-isoquinolin-3-one
PubChem CID134989980
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name1-bromo-6-chloro-2H-isoquinolin-3-one
SMILESO=c1cc2cc(Cl)ccc2c(Br)[nH]1
InChIInChI=1S/C9H5BrClNO/c10-9-7-2-1-6(11)3-5(7)4-8(13)12-9/h1-4H,(H,12,13)
InChIKeyRHXMOHQHEAAGJI-UHFFFAOYSA-N
XLogP2.94
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 52.94
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-Chloroisoquinolin-3-ol
CID 19898639
1-Bromoisoquinolin-3-ol
CID 119091665
5-chloro-1-fluoro-2H-isoquinolin-3-one
CID 89182416
1-Chloro-6-fluoroisoquinolin-3-ol
CID 90101659
1,6,7-trichloro-2H-isoquinolin-3-one
CID 134912682
1-chloro-7-methyl-2H-isoquinolin-3-one
CID 134912708
6-chloro-1-iodo-2H-isoquinolin-3-one
CID 134912792
1-chloro-6-methyl-2H-isoquinolin-3-one
CID 134913150
1,6-dichloro-2H-isoquinolin-3-one
CID 134989670
1-bromo-6,7-dichloro-2H-isoquinolin-3-one
CID 134989698
1-bromo-6-methyl-2H-isoquinolin-3-one
CID 134989876
1-bromo-7-methyl-2H-isoquinolin-3-one
CID 134989907

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-chloro-2H-isoquinolin-3-one?
The IUPAC name of 1-bromo-6-chloro-2H-isoquinolin-3-one (CID 134989980) is 1-bromo-6-chloro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-bromo-6-chloro-2H-isoquinolin-3-one?
The canonical SMILES for 1-bromo-6-chloro-2H-isoquinolin-3-one is O=c1cc2cc(Cl)ccc2c(Br)[nH]1.
What is the InChIKey of 1-bromo-6-chloro-2H-isoquinolin-3-one?
The InChIKey is RHXMOHQHEAAGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-9-7-2-1-6(11)3-5(7)4-8(13)12-9/h1-4H,(H,12,13).
What are the key properties of 1-bromo-6-chloro-2H-isoquinolin-3-one?
1-bromo-6-chloro-2H-isoquinolin-3-one has a molecular weight of 258.50 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-chloro-2H-isoquinolin-3-one is sourced from PubChem (CID 134989980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).