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

C9H6BrNO — CID 178185806

IUPAC7-bromo-7H-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC(Br)C=C12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5,7H
InChIKeySVKWFPUDCFCNAX-UHFFFAOYSA-N
MW224.06 g/mol
LogP1.78
Rot. Bonds

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

7-bromo-7H-isoquinolin-1-one (PubChem CID 178185806) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 7-bromo-7H-isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-7H-isoquinolin-1-one
PubChem CID178185806
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name7-bromo-7H-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC(Br)C=C12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5,7H
InChIKeySVKWFPUDCFCNAX-UHFFFAOYSA-N
XLogP1.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-7H-isoquinolin-1-one?
The IUPAC name of 7-bromo-7H-isoquinolin-1-one (CID 178185806) is 7-bromo-7H-isoquinolin-1-one.
What is the SMILES notation for 7-bromo-7H-isoquinolin-1-one?
The canonical SMILES for 7-bromo-7H-isoquinolin-1-one is O=C1N=CC=C2C=CC(Br)C=C12.
What is the InChIKey of 7-bromo-7H-isoquinolin-1-one?
The InChIKey is SVKWFPUDCFCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-5,7H.
What are the key properties of 7-bromo-7H-isoquinolin-1-one?
7-bromo-7H-isoquinolin-1-one has a molecular weight of 224.06 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-7H-isoquinolin-1-one is sourced from PubChem (CID 178185806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).