3-Chloro-7-fluoro-1-methylisoquinoline

C₁₀H₇ClFN — CID 154728230

About 3-Chloro-7-fluoro-1-methylisoquinoline

3-Chloro-7-fluoro-1-methylisoquinoline (PubChem CID 154728230) has the molecular formula C₁₀H₇ClFN and a molecular weight of 195.62 g/mol. Its IUPAC name is 3-chloro-7-fluoro-1-methylisoquinoline.

Molecular Properties

• Compound Name: 3-Chloro-7-fluoro-1-methylisoquinoline
• PubChem CID: 154728230
• Molecular Formula: C₁₀H₇ClFN
• Molecular Weight: 195.62 g/mol
• Exact Mass: 195.03
• IUPAC Name: 3-chloro-7-fluoro-1-methylisoquinoline
• SMILES: Cc1nc(Cl)cc2ccc(F)cc12
• InChI: InChI=1S/C10H7ClFN/c1-6-9-5-8(12)3-2-7(9)4-10(11)13-6/h2-5H,1H3
• InChIKey: RBUZCOSPDRTEQB-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	195.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-Chloro-7-fluoro-1-methylisoquinoline?

The IUPAC name of 3-Chloro-7-fluoro-1-methylisoquinoline (CID 154728230) is 3-chloro-7-fluoro-1-methylisoquinoline.

What is the SMILES notation for 3-Chloro-7-fluoro-1-methylisoquinoline?

The canonical SMILES for 3-Chloro-7-fluoro-1-methylisoquinoline is Cc1nc(Cl)cc2ccc(F)cc12.

What is the InChIKey of 3-Chloro-7-fluoro-1-methylisoquinoline?

The InChIKey is RBUZCOSPDRTEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN/c1-6-9-5-8(12)3-2-7(9)4-10(11)13-6/h2-5H,1H3.

What are the key properties of 3-Chloro-7-fluoro-1-methylisoquinoline?

3-Chloro-7-fluoro-1-methylisoquinoline has a molecular weight of 195.62 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Chloro-7-fluoro-1-methylisoquinoline is sourced from PubChem (CID 154728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154728230 — identifiers, structure, computed properties (public domain)

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