3,7-dichloro-5-fluoroisoquinoline

C9H4Cl2FN — CID 142492499

IUPAC3,7-dichloro-5-fluoroisoquinoline
SMILESFc1cc(Cl)cc2cnc(Cl)cc12
InChIInChI=1S/C9H4Cl2FN/c10-6-1-5-4-13-9(11)3-7(5)8(12)2-6/h1-4H
InChIKeyHZSFJSRBUMXQOH-UHFFFAOYSA-N
MW216.04 g/mol
LogP3.68
Rot. Bonds

About 3,7-dichloro-5-fluoroisoquinoline

3,7-dichloro-5-fluoroisoquinoline (PubChem CID 142492499) has the molecular formula C9H4Cl2FN and a molecular weight of 216.04 g/mol. Its IUPAC name is 3,7-dichloro-5-fluoroisoquinoline.

Molecular Properties

Compound Name3,7-dichloro-5-fluoroisoquinoline
PubChem CID142492499
Molecular FormulaC9H4Cl2FN
Molecular Weight216.04 g/mol
Exact Mass214.97
IUPAC Name3,7-dichloro-5-fluoroisoquinoline
SMILESFc1cc(Cl)cc2cnc(Cl)cc12
InChIInChI=1S/C9H4Cl2FN/c10-6-1-5-4-13-9(11)3-7(5)8(12)2-6/h1-4H
InChIKeyHZSFJSRBUMXQOH-UHFFFAOYSA-N
XLogP3.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-5-fluoroisoquinoline?
The IUPAC name of 3,7-dichloro-5-fluoroisoquinoline (CID 142492499) is 3,7-dichloro-5-fluoroisoquinoline.
What is the SMILES notation for 3,7-dichloro-5-fluoroisoquinoline?
The canonical SMILES for 3,7-dichloro-5-fluoroisoquinoline is Fc1cc(Cl)cc2cnc(Cl)cc12.
What is the InChIKey of 3,7-dichloro-5-fluoroisoquinoline?
The InChIKey is HZSFJSRBUMXQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2FN/c10-6-1-5-4-13-9(11)3-7(5)8(12)2-6/h1-4H.
What are the key properties of 3,7-dichloro-5-fluoroisoquinoline?
3,7-dichloro-5-fluoroisoquinoline has a molecular weight of 216.04 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-5-fluoroisoquinoline is sourced from PubChem (CID 142492499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).