5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide

C15H12BrClN2O — CID 90203147

IUPAC5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide
SMILESBr.Nc1cccc2c(=O)[nH]c(-c3cccc(Cl)c3)cc12
InChIInChI=1S/C15H11ClN2O.BrH/c16-10-4-1-3-9(7-10)14-8-12-11(15(19)18-14)5-2-6-13(12)17;/h1-8H,17H2,(H,18,19);1H
InChIKeyZSPHNTWLYIBFJQ-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.01
Rot. Bonds1

About 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide

5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide (PubChem CID 90203147) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide.

Molecular Properties

Compound Name5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide
PubChem CID90203147
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide
SMILESBr.Nc1cccc2c(=O)[nH]c(-c3cccc(Cl)c3)cc12
InChIInChI=1S/C15H11ClN2O.BrH/c16-10-4-1-3-9(7-10)14-8-12-11(15(19)18-14)5-2-6-13(12)17;/h1-8H,17H2,(H,18,19);1H
InChIKeyZSPHNTWLYIBFJQ-UHFFFAOYSA-N
XLogP4.01
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide?
The IUPAC name of 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide (CID 90203147) is 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide.
What is the SMILES notation for 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide?
The canonical SMILES for 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide is Br.Nc1cccc2c(=O)[nH]c(-c3cccc(Cl)c3)cc12.
What is the InChIKey of 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide?
The InChIKey is ZSPHNTWLYIBFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O.BrH/c16-10-4-1-3-9(7-10)14-8-12-11(15(19)18-14)5-2-6-13(12)17;/h1-8H,17H2,(H,18,19);1H.
What are the key properties of 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide?
5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide has a molecular weight of 351.63 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-chlorophenyl)-2H-isoquinolin-1-one;hydrobromide is sourced from PubChem (CID 90203147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).