3-amino-2-(4-bromophenyl)isoquinolin-1-one

C15H11BrN2O — CID 43341002

IUPAC3-amino-2-(4-bromophenyl)isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O/c16-11-5-7-12(8-6-11)18-14(17)9-10-3-1-2-4-13(10)15(18)19/h1-9H,17H2
InChIKeyLEPBTAGKLWMVMY-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.34
Rot. Bonds1

About 3-amino-2-(4-bromophenyl)isoquinolin-1-one

3-amino-2-(4-bromophenyl)isoquinolin-1-one (PubChem CID 43341002) has the molecular formula C15H11BrN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-amino-2-(4-bromophenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(4-bromophenyl)isoquinolin-1-one
PubChem CID43341002
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name3-amino-2-(4-bromophenyl)isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C15H11BrN2O/c16-11-5-7-12(8-6-11)18-14(17)9-10-3-1-2-4-13(10)15(18)19/h1-9H,17H2
InChIKeyLEPBTAGKLWMVMY-UHFFFAOYSA-N
XLogP3.34
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromophenyl)isoquinolin-1-one?
The IUPAC name of 3-amino-2-(4-bromophenyl)isoquinolin-1-one (CID 43341002) is 3-amino-2-(4-bromophenyl)isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(4-bromophenyl)isoquinolin-1-one?
The canonical SMILES for 3-amino-2-(4-bromophenyl)isoquinolin-1-one is Nc1cc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-amino-2-(4-bromophenyl)isoquinolin-1-one?
The InChIKey is LEPBTAGKLWMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O/c16-11-5-7-12(8-6-11)18-14(17)9-10-3-1-2-4-13(10)15(18)19/h1-9H,17H2.
What are the key properties of 3-amino-2-(4-bromophenyl)isoquinolin-1-one?
3-amino-2-(4-bromophenyl)isoquinolin-1-one has a molecular weight of 315.17 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-bromophenyl)isoquinolin-1-one is sourced from PubChem (CID 43341002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).