5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline

C12H11ClFNO2 — CID 70978278

IUPAC5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline
SMILESCOCCOc1cc2c(Cl)cccc2c(F)n1
InChIInChI=1S/C12H11ClFNO2/c1-16-5-6-17-11-7-9-8(12(14)15-11)3-2-4-10(9)13/h2-4,7H,5-6H2,1H3
InChIKeyFMCLXGLOTHBMGY-UHFFFAOYSA-N
MW255.68 g/mol
LogP3.05
Rot. Bonds4

About 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline

5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline (PubChem CID 70978278) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline.

Molecular Properties

Compound Name5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline
PubChem CID70978278
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline
SMILESCOCCOc1cc2c(Cl)cccc2c(F)n1
InChIInChI=1S/C12H11ClFNO2/c1-16-5-6-17-11-7-9-8(12(14)15-11)3-2-4-10(9)13/h2-4,7H,5-6H2,1H3
InChIKeyFMCLXGLOTHBMGY-UHFFFAOYSA-N
XLogP3.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline?
The IUPAC name of 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline (CID 70978278) is 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline.
What is the SMILES notation for 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline?
The canonical SMILES for 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline is COCCOc1cc2c(Cl)cccc2c(F)n1.
What is the InChIKey of 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline?
The InChIKey is FMCLXGLOTHBMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-16-5-6-17-11-7-9-8(12(14)15-11)3-2-4-10(9)13/h2-4,7H,5-6H2,1H3.
What are the key properties of 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline?
5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline has a molecular weight of 255.68 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-fluoro-3-(2-methoxyethoxy)isoquinoline is sourced from PubChem (CID 70978278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).