1,3-dichloro-6-methoxyisoquinoline

C10H7Cl2NO — CID 22250267

IUPAC1,3-dichloro-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(Cl)cc2c1
InChIInChI=1S/C10H7Cl2NO/c1-14-7-2-3-8-6(4-7)5-9(11)13-10(8)12/h2-5H,1H3
InChIKeyMDGSCLLECOTDSW-UHFFFAOYSA-N
MW228.08 g/mol
LogP3.55
Rot. Bonds1

About 1,3-dichloro-6-methoxyisoquinoline

1,3-dichloro-6-methoxyisoquinoline (PubChem CID 22250267) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is 1,3-dichloro-6-methoxyisoquinoline.

Molecular Properties

Compound Name1,3-dichloro-6-methoxyisoquinoline
PubChem CID22250267
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name1,3-dichloro-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(Cl)cc2c1
InChIInChI=1S/C10H7Cl2NO/c1-14-7-2-3-8-6(4-7)5-9(11)13-10(8)12/h2-5H,1H3
InChIKeyMDGSCLLECOTDSW-UHFFFAOYSA-N
XLogP3.55
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1,3-dichloro-6-methoxyisoquinoline 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 1,3-dichloro-6-methoxyisoquinoline?
The IUPAC name of 1,3-dichloro-6-methoxyisoquinoline (CID 22250267) is 1,3-dichloro-6-methoxyisoquinoline.
What is the SMILES notation for 1,3-dichloro-6-methoxyisoquinoline?
The canonical SMILES for 1,3-dichloro-6-methoxyisoquinoline is COc1ccc2c(Cl)nc(Cl)cc2c1.
What is the InChIKey of 1,3-dichloro-6-methoxyisoquinoline?
The InChIKey is MDGSCLLECOTDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO/c1-14-7-2-3-8-6(4-7)5-9(11)13-10(8)12/h2-5H,1H3.
What are the key properties of 1,3-dichloro-6-methoxyisoquinoline?
1,3-dichloro-6-methoxyisoquinoline has a molecular weight of 228.08 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-6-methoxyisoquinoline is sourced from PubChem (CID 22250267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).