2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione

C15H9BrClNO2 — CID 62908091

IUPAC2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1c1cc(Br)ccc1Cl
InChIInChI=1S/C15H9BrClNO2/c16-10-5-6-12(17)13(8-10)18-14(19)7-9-3-1-2-4-11(9)15(18)20/h1-6,8H,7H2
InChIKeyQMKJPVIHHVRSPT-UHFFFAOYSA-N
MW350.60 g/mol
LogP3.83
Rot. Bonds1

About 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione

2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 62908091) has the molecular formula C15H9BrClNO2 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione
PubChem CID62908091
Molecular FormulaC15H9BrClNO2
Molecular Weight350.60 g/mol
Exact Mass348.95
IUPAC Name2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1c1cc(Br)ccc1Cl
InChIInChI=1S/C15H9BrClNO2/c16-10-5-6-12(17)13(8-10)18-14(19)7-9-3-1-2-4-11(9)15(18)20/h1-6,8H,7H2
InChIKeyQMKJPVIHHVRSPT-UHFFFAOYSA-N
XLogP3.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione (CID 62908091) is 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1c1cc(Br)ccc1Cl.
What is the InChIKey of 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is QMKJPVIHHVRSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO2/c16-10-5-6-12(17)13(8-10)18-14(19)7-9-3-1-2-4-11(9)15(18)20/h1-6,8H,7H2.
What are the key properties of 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione?
2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 350.60 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chlorophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 62908091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).