1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one

C15H10Cl2N2O2 — CID 167595311

IUPAC1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one
SMILESNc1cc(Cl)c(OC2=NCC(=O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O2/c16-11-5-8(18)6-12(17)14(11)21-15-10-4-2-1-3-9(10)13(20)7-19-15/h1-6H,7,18H2
InChIKeyQSACKWXBMPIJDC-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.60
Rot. Bonds1

About 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one

1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one (PubChem CID 167595311) has the molecular formula C15H10Cl2N2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one
PubChem CID167595311
Molecular FormulaC15H10Cl2N2O2
Molecular Weight321.16 g/mol
Exact Mass320.01
IUPAC Name1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one
SMILESNc1cc(Cl)c(OC2=NCC(=O)c3ccccc32)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O2/c16-11-5-8(18)6-12(17)14(11)21-15-10-4-2-1-3-9(10)13(20)7-19-15/h1-6H,7,18H2
InChIKeyQSACKWXBMPIJDC-UHFFFAOYSA-N
XLogP3.60
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-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 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one?
The IUPAC name of 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one (CID 167595311) is 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one?
The canonical SMILES for 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one is Nc1cc(Cl)c(OC2=NCC(=O)c3ccccc32)c(Cl)c1.
What is the InChIKey of 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one?
The InChIKey is QSACKWXBMPIJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2/c16-11-5-8(18)6-12(17)14(11)21-15-10-4-2-1-3-9(10)13(20)7-19-15/h1-6H,7,18H2.
What are the key properties of 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one?
1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one has a molecular weight of 321.16 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,6-dichlorophenoxy)-3H-isoquinolin-4-one is sourced from PubChem (CID 167595311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).