1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one

C12H9Cl2NO — CID 58367619

IUPAC1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one
SMILESO=C(CCl)Cc1ccc2cnccc2c1Cl
InChIInChI=1S/C12H9Cl2NO/c13-6-10(16)5-8-1-2-9-7-15-4-3-11(9)12(8)14/h1-4,7H,5-6H2
InChIKeyAEDXHBXWTDYRSO-UHFFFAOYSA-N
MW254.12 g/mol
LogP3.24
Rot. Bonds3

About 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one

1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one (PubChem CID 58367619) has the molecular formula C12H9Cl2NO and a molecular weight of 254.12 g/mol. Its IUPAC name is 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one
PubChem CID58367619
Molecular FormulaC12H9Cl2NO
Molecular Weight254.12 g/mol
Exact Mass253.01
IUPAC Name1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one
SMILESO=C(CCl)Cc1ccc2cnccc2c1Cl
InChIInChI=1S/C12H9Cl2NO/c13-6-10(16)5-8-1-2-9-7-15-4-3-11(9)12(8)14/h1-4,7H,5-6H2
InChIKeyAEDXHBXWTDYRSO-UHFFFAOYSA-N
XLogP3.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-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-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one?
The IUPAC name of 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one (CID 58367619) is 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one?
The canonical SMILES for 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one is O=C(CCl)Cc1ccc2cnccc2c1Cl.
What is the InChIKey of 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one?
The InChIKey is AEDXHBXWTDYRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO/c13-6-10(16)5-8-1-2-9-7-15-4-3-11(9)12(8)14/h1-4,7H,5-6H2.
What are the key properties of 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one?
1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one has a molecular weight of 254.12 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(5-chloroisoquinolin-6-yl)propan-2-one is sourced from PubChem (CID 58367619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).