5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one

C15H11ClN2O — CID 71769288

IUPAC5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one
SMILESNc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
InChIKeyWCRSKGPVBGETES-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.43
Rot. Bonds1

About 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one

5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one (PubChem CID 71769288) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one
PubChem CID71769288
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one
SMILESNc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)
InChIKeyWCRSKGPVBGETES-UHFFFAOYSA-N
XLogP3.43
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.43
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-(4-chlorophenyl)-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one (CID 71769288) is 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one is Nc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one?
The InChIKey is WCRSKGPVBGETES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19).
What are the key properties of 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one?
5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one has a molecular weight of 270.72 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 71769288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).