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

C9H6BrNO — CID 119091665

IUPAC1-bromo-2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c(Br)[nH]1
InChIInChI=1S/C9H6BrNO/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H,11,12)
InChIKeyGGXDLVIOJKPNFB-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.29
Rot. Bonds

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

1-bromo-2H-isoquinolin-3-one (PubChem CID 119091665) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 1-bromo-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-bromo-2H-isoquinolin-3-one
PubChem CID119091665
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name1-bromo-2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c(Br)[nH]1
InChIInChI=1S/C9H6BrNO/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H,11,12)
InChIKeyGGXDLVIOJKPNFB-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2H-isoquinolin-3-one?
The IUPAC name of 1-bromo-2H-isoquinolin-3-one (CID 119091665) is 1-bromo-2H-isoquinolin-3-one.
What is the SMILES notation for 1-bromo-2H-isoquinolin-3-one?
The canonical SMILES for 1-bromo-2H-isoquinolin-3-one is O=c1cc2ccccc2c(Br)[nH]1.
What is the InChIKey of 1-bromo-2H-isoquinolin-3-one?
The InChIKey is GGXDLVIOJKPNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H,11,12).
What are the key properties of 1-bromo-2H-isoquinolin-3-one?
1-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 1-bromo-2H-isoquinolin-3-one is sourced from PubChem (CID 119091665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).