1-fluoro-5-methylisoquinoline

C10H8FN — CID 151947623

IUPAC1-fluoro-5-methylisoquinoline
SMILESCc1cccc2c(F)nccc12
InChIInChI=1S/C10H8FN/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h2-6H,1H3
InChIKeyTVYXDSVPLDAJCO-UHFFFAOYSA-N
MW161.18 g/mol
LogP2.68
Rot. Bonds

About 1-fluoro-5-methylisoquinoline

1-fluoro-5-methylisoquinoline (PubChem CID 151947623) has the molecular formula C10H8FN and a molecular weight of 161.18 g/mol. Its IUPAC name is 1-fluoro-5-methylisoquinoline.

Molecular Properties

Compound Name1-fluoro-5-methylisoquinoline
PubChem CID151947623
Molecular FormulaC10H8FN
Molecular Weight161.18 g/mol
Exact Mass161.06
IUPAC Name1-fluoro-5-methylisoquinoline
SMILESCc1cccc2c(F)nccc12
InChIInChI=1S/C10H8FN/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h2-6H,1H3
InChIKeyTVYXDSVPLDAJCO-UHFFFAOYSA-N
XLogP2.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 52.68
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 1-fluoro-5-methylisoquinoline?
The IUPAC name of 1-fluoro-5-methylisoquinoline (CID 151947623) is 1-fluoro-5-methylisoquinoline.
What is the SMILES notation for 1-fluoro-5-methylisoquinoline?
The canonical SMILES for 1-fluoro-5-methylisoquinoline is Cc1cccc2c(F)nccc12.
What is the InChIKey of 1-fluoro-5-methylisoquinoline?
The InChIKey is TVYXDSVPLDAJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN/c1-7-3-2-4-9-8(7)5-6-12-10(9)11/h2-6H,1H3.
What are the key properties of 1-fluoro-5-methylisoquinoline?
1-fluoro-5-methylisoquinoline has a molecular weight of 161.18 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methylisoquinoline is sourced from PubChem (CID 151947623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).