3-chloro-7-methoxyisoquinoline

C10H8ClNO — CID 53425565

IUPAC3-chloro-7-methoxyisoquinoline
SMILESCOc1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C10H8ClNO/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3
InChIKeyWIINAUXTZQCUEC-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.90
Rot. Bonds1

About 3-chloro-7-methoxyisoquinoline

3-chloro-7-methoxyisoquinoline (PubChem CID 53425565) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-chloro-7-methoxyisoquinoline.

Molecular Properties

Compound Name3-chloro-7-methoxyisoquinoline
PubChem CID53425565
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-chloro-7-methoxyisoquinoline
SMILESCOc1ccc2cc(Cl)ncc2c1
InChIInChI=1S/C10H8ClNO/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3
InChIKeyWIINAUXTZQCUEC-UHFFFAOYSA-N
XLogP2.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-7-methoxyisoquinoline?
The IUPAC name of 3-chloro-7-methoxyisoquinoline (CID 53425565) is 3-chloro-7-methoxyisoquinoline.
What is the SMILES notation for 3-chloro-7-methoxyisoquinoline?
The canonical SMILES for 3-chloro-7-methoxyisoquinoline is COc1ccc2cc(Cl)ncc2c1.
What is the InChIKey of 3-chloro-7-methoxyisoquinoline?
The InChIKey is WIINAUXTZQCUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-13-9-3-2-7-5-10(11)12-6-8(7)4-9/h2-6H,1H3.
What are the key properties of 3-chloro-7-methoxyisoquinoline?
3-chloro-7-methoxyisoquinoline has a molecular weight of 193.63 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methoxyisoquinoline is sourced from PubChem (CID 53425565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).