3-chloro-6-methylisoquinoline

C10H8ClN — CID 55265707

IUPAC3-chloro-6-methylisoquinoline
SMILESCc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H8ClN/c1-7-2-3-8-6-12-10(11)5-9(8)4-7/h2-6H,1H3
InChIKeyIIKLBKPDZFJVKF-UHFFFAOYSA-N
MW177.63 g/mol
LogP3.20
Rot. Bonds

About 3-chloro-6-methylisoquinoline

3-chloro-6-methylisoquinoline (PubChem CID 55265707) has the molecular formula C10H8ClN and a molecular weight of 177.63 g/mol. Its IUPAC name is 3-chloro-6-methylisoquinoline.

Molecular Properties

Compound Name3-chloro-6-methylisoquinoline
PubChem CID55265707
Molecular FormulaC10H8ClN
Molecular Weight177.63 g/mol
Exact Mass177.03
IUPAC Name3-chloro-6-methylisoquinoline
SMILESCc1ccc2cnc(Cl)cc2c1
InChIInChI=1S/C10H8ClN/c1-7-2-3-8-6-12-10(11)5-9(8)4-7/h2-6H,1H3
InChIKeyIIKLBKPDZFJVKF-UHFFFAOYSA-N
XLogP3.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 53.20
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-chloro-6-methylisoquinoline?
The IUPAC name of 3-chloro-6-methylisoquinoline (CID 55265707) is 3-chloro-6-methylisoquinoline.
What is the SMILES notation for 3-chloro-6-methylisoquinoline?
The canonical SMILES for 3-chloro-6-methylisoquinoline is Cc1ccc2cnc(Cl)cc2c1.
What is the InChIKey of 3-chloro-6-methylisoquinoline?
The InChIKey is IIKLBKPDZFJVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN/c1-7-2-3-8-6-12-10(11)5-9(8)4-7/h2-6H,1H3.
What are the key properties of 3-chloro-6-methylisoquinoline?
3-chloro-6-methylisoquinoline has a molecular weight of 177.63 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methylisoquinoline is sourced from PubChem (CID 55265707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).