1-fluoroisoquinoline

C9H6FN — CID 640962

IUPAC1-fluoroisoquinoline
SMILESFc1nccc2ccccc12
InChIInChI=1S/C9H6FN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKeyYYMRKWBKEKCKHM-UHFFFAOYSA-N
MW147.15 g/mol
LogP2.37
Rot. Bonds

About 1-fluoroisoquinoline

1-fluoroisoquinoline (PubChem CID 640962) has the molecular formula C9H6FN and a molecular weight of 147.15 g/mol. Its IUPAC name is 1-fluoroisoquinoline.

Molecular Properties

Compound Name1-fluoroisoquinoline
PubChem CID640962
Molecular FormulaC9H6FN
Molecular Weight147.15 g/mol
Exact Mass147.05
IUPAC Name1-fluoroisoquinoline
SMILESFc1nccc2ccccc12
InChIInChI=1S/C9H6FN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKeyYYMRKWBKEKCKHM-UHFFFAOYSA-N
XLogP2.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 52.37
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 1-fluoroisoquinoline?
The IUPAC name of 1-fluoroisoquinoline (CID 640962) is 1-fluoroisoquinoline.
What is the SMILES notation for 1-fluoroisoquinoline?
The canonical SMILES for 1-fluoroisoquinoline is Fc1nccc2ccccc12.
What is the InChIKey of 1-fluoroisoquinoline?
The InChIKey is YYMRKWBKEKCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H.
What are the key properties of 1-fluoroisoquinoline?
1-fluoroisoquinoline has a molecular weight of 147.15 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroisoquinoline is sourced from PubChem (CID 640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).