6-bromo-4-phenyl-2H-isoquinolin-1-one

C15H10BrNO — CID 155046719

IUPAC6-bromo-4-phenyl-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C15H10BrNO/c16-11-6-7-12-13(8-11)14(9-17-15(12)18)10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKeyOEJPSWZUOIFZQR-UHFFFAOYSA-N
MW300.16 g/mol
LogP3.96
Rot. Bonds1

About 6-bromo-4-phenyl-2H-isoquinolin-1-one

6-bromo-4-phenyl-2H-isoquinolin-1-one (PubChem CID 155046719) has the molecular formula C15H10BrNO and a molecular weight of 300.16 g/mol. Its IUPAC name is 6-bromo-4-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-4-phenyl-2H-isoquinolin-1-one
PubChem CID155046719
Molecular FormulaC15H10BrNO
Molecular Weight300.16 g/mol
Exact Mass298.99
IUPAC Name6-bromo-4-phenyl-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C15H10BrNO/c16-11-6-7-12-13(8-11)14(9-17-15(12)18)10-4-2-1-3-5-10/h1-9H,(H,17,18)
InChIKeyOEJPSWZUOIFZQR-UHFFFAOYSA-N
XLogP3.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-4-phenyl-2H-isoquinolin-1-one (CID 155046719) is 6-bromo-4-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-4-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-4-phenyl-2H-isoquinolin-1-one is O=c1[nH]cc(-c2ccccc2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-4-phenyl-2H-isoquinolin-1-one?
The InChIKey is OEJPSWZUOIFZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO/c16-11-6-7-12-13(8-11)14(9-17-15(12)18)10-4-2-1-3-5-10/h1-9H,(H,17,18).
What are the key properties of 6-bromo-4-phenyl-2H-isoquinolin-1-one?
6-bromo-4-phenyl-2H-isoquinolin-1-one has a molecular weight of 300.16 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 155046719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).