1-chloro-3,4-difluoro-6-methoxyisoquinoline

C10H6ClF2NO — CID 174525787

IUPAC1-chloro-3,4-difluoro-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(F)c(F)c2c1
InChIInChI=1S/C10H6ClF2NO/c1-15-5-2-3-6-7(4-5)8(12)10(13)14-9(6)11/h2-4H,1H3
InChIKeySKZCDAUWPPSCLG-UHFFFAOYSA-N
MW229.61 g/mol
LogP3.17
Rot. Bonds1

About 1-chloro-3,4-difluoro-6-methoxyisoquinoline

1-chloro-3,4-difluoro-6-methoxyisoquinoline (PubChem CID 174525787) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 1-chloro-3,4-difluoro-6-methoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-3,4-difluoro-6-methoxyisoquinoline
PubChem CID174525787
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name1-chloro-3,4-difluoro-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(F)c(F)c2c1
InChIInChI=1S/C10H6ClF2NO/c1-15-5-2-3-6-7(4-5)8(12)10(13)14-9(6)11/h2-4H,1H3
InChIKeySKZCDAUWPPSCLG-UHFFFAOYSA-N
XLogP3.17
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 53.17
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 1-chloro-3,4-difluoro-6-methoxyisoquinoline?
The IUPAC name of 1-chloro-3,4-difluoro-6-methoxyisoquinoline (CID 174525787) is 1-chloro-3,4-difluoro-6-methoxyisoquinoline.
What is the SMILES notation for 1-chloro-3,4-difluoro-6-methoxyisoquinoline?
The canonical SMILES for 1-chloro-3,4-difluoro-6-methoxyisoquinoline is COc1ccc2c(Cl)nc(F)c(F)c2c1.
What is the InChIKey of 1-chloro-3,4-difluoro-6-methoxyisoquinoline?
The InChIKey is SKZCDAUWPPSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c1-15-5-2-3-6-7(4-5)8(12)10(13)14-9(6)11/h2-4H,1H3.
What are the key properties of 1-chloro-3,4-difluoro-6-methoxyisoquinoline?
1-chloro-3,4-difluoro-6-methoxyisoquinoline has a molecular weight of 229.61 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-difluoro-6-methoxyisoquinoline is sourced from PubChem (CID 174525787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).