1-bromo-7,8-dihydro-6H-isoquinolin-5-one

C9H8BrNO — CID 130116533

IUPAC1-bromo-7,8-dihydro-6H-isoquinolin-5-one
SMILESO=C1CCCc2c1ccnc2Br
InChIInChI=1S/C9H8BrNO/c10-9-7-2-1-3-8(12)6(7)4-5-11-9/h4-5H,1-3H2
InChIKeyQEWYPYGLZWXZGM-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.36
Rot. Bonds

About 1-bromo-7,8-dihydro-6H-isoquinolin-5-one

1-bromo-7,8-dihydro-6H-isoquinolin-5-one (PubChem CID 130116533) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-bromo-7,8-dihydro-6H-isoquinolin-5-one.

Molecular Properties

Compound Name1-bromo-7,8-dihydro-6H-isoquinolin-5-one
PubChem CID130116533
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-bromo-7,8-dihydro-6H-isoquinolin-5-one
SMILESO=C1CCCc2c1ccnc2Br
InChIInChI=1S/C9H8BrNO/c10-9-7-2-1-3-8(12)6(7)4-5-11-9/h4-5H,1-3H2
InChIKeyQEWYPYGLZWXZGM-UHFFFAOYSA-N
XLogP2.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-7,8-dihydro-6H-isoquinolin-5-one?
The IUPAC name of 1-bromo-7,8-dihydro-6H-isoquinolin-5-one (CID 130116533) is 1-bromo-7,8-dihydro-6H-isoquinolin-5-one.
What is the SMILES notation for 1-bromo-7,8-dihydro-6H-isoquinolin-5-one?
The canonical SMILES for 1-bromo-7,8-dihydro-6H-isoquinolin-5-one is O=C1CCCc2c1ccnc2Br.
What is the InChIKey of 1-bromo-7,8-dihydro-6H-isoquinolin-5-one?
The InChIKey is QEWYPYGLZWXZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-9-7-2-1-3-8(12)6(7)4-5-11-9/h4-5H,1-3H2.
What are the key properties of 1-bromo-7,8-dihydro-6H-isoquinolin-5-one?
1-bromo-7,8-dihydro-6H-isoquinolin-5-one has a molecular weight of 226.07 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7,8-dihydro-6H-isoquinolin-5-one is sourced from PubChem (CID 130116533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).