2-benzyl-6-bromoisoquinolin-1-one

C16H12BrNO — CID 18963984

IUPAC2-benzyl-6-bromoisoquinolin-1-one
SMILESO=c1c2ccc(Br)cc2ccn1Cc1ccccc1
InChIInChI=1S/C16H12BrNO/c17-14-6-7-15-13(10-14)8-9-18(16(15)19)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyDAGABNNMLDZJPR-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.81
Rot. Bonds2

About 2-benzyl-6-bromoisoquinolin-1-one

2-benzyl-6-bromoisoquinolin-1-one (PubChem CID 18963984) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-benzyl-6-bromoisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-6-bromoisoquinolin-1-one
PubChem CID18963984
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name2-benzyl-6-bromoisoquinolin-1-one
SMILESO=c1c2ccc(Br)cc2ccn1Cc1ccccc1
InChIInChI=1S/C16H12BrNO/c17-14-6-7-15-13(10-14)8-9-18(16(15)19)11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyDAGABNNMLDZJPR-UHFFFAOYSA-N
XLogP3.81
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-bromoisoquinolin-1-one?
The IUPAC name of 2-benzyl-6-bromoisoquinolin-1-one (CID 18963984) is 2-benzyl-6-bromoisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-6-bromoisoquinolin-1-one?
The canonical SMILES for 2-benzyl-6-bromoisoquinolin-1-one is O=c1c2ccc(Br)cc2ccn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-bromoisoquinolin-1-one?
The InChIKey is DAGABNNMLDZJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c17-14-6-7-15-13(10-14)8-9-18(16(15)19)11-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 2-benzyl-6-bromoisoquinolin-1-one?
2-benzyl-6-bromoisoquinolin-1-one has a molecular weight of 314.18 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-bromoisoquinolin-1-one is sourced from PubChem (CID 18963984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).