3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one

C16H12BrClN2O — CID 104724969

IUPAC3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one
SMILESCc1cc(Br)c(-n2c(N)cc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C16H12BrClN2O/c1-9-6-12(17)14(8-13(9)18)20-15(19)7-10-4-2-3-5-11(10)16(20)21/h2-8H,19H2,1H3
InChIKeyOASWAUHDIIAJQJ-UHFFFAOYSA-N
MW363.64 g/mol
LogP4.30
Rot. Bonds1

About 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one

3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one (PubChem CID 104724969) has the molecular formula C16H12BrClN2O and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one
PubChem CID104724969
Molecular FormulaC16H12BrClN2O
Molecular Weight363.64 g/mol
Exact Mass361.98
IUPAC Name3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one
SMILESCc1cc(Br)c(-n2c(N)cc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C16H12BrClN2O/c1-9-6-12(17)14(8-13(9)18)20-15(19)7-10-4-2-3-5-11(10)16(20)21/h2-8H,19H2,1H3
InChIKeyOASWAUHDIIAJQJ-UHFFFAOYSA-N
XLogP4.30
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one (CID 104724969) is 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one is Cc1cc(Br)c(-n2c(N)cc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one?
The InChIKey is OASWAUHDIIAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O/c1-9-6-12(17)14(8-13(9)18)20-15(19)7-10-4-2-3-5-11(10)16(20)21/h2-8H,19H2,1H3.
What are the key properties of 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one?
3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one has a molecular weight of 363.64 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-bromo-5-chloro-4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 104724969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).