1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline

C13H11ClFNO — CID 141404605

IUPAC1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline
SMILESC=CCc1cnc(Cl)c2cc(F)c(OC)cc12
InChIInChI=1S/C13H11ClFNO/c1-3-4-8-7-16-13(14)10-5-11(15)12(17-2)6-9(8)10/h3,5-7H,1,4H2,2H3
InChIKeyNKHRTEHJJQAIDG-UHFFFAOYSA-N
MW251.69 g/mol
LogP3.76
Rot. Bonds3

About 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline

1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline (PubChem CID 141404605) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline.

Molecular Properties

Compound Name1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline
PubChem CID141404605
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline
SMILESC=CCc1cnc(Cl)c2cc(F)c(OC)cc12
InChIInChI=1S/C13H11ClFNO/c1-3-4-8-7-16-13(14)10-5-11(15)12(17-2)6-9(8)10/h3,5-7H,1,4H2,2H3
InChIKeyNKHRTEHJJQAIDG-UHFFFAOYSA-N
XLogP3.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline?
The IUPAC name of 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline (CID 141404605) is 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline.
What is the SMILES notation for 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline?
The canonical SMILES for 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline is C=CCc1cnc(Cl)c2cc(F)c(OC)cc12.
What is the InChIKey of 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline?
The InChIKey is NKHRTEHJJQAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-3-4-8-7-16-13(14)10-5-11(15)12(17-2)6-9(8)10/h3,5-7H,1,4H2,2H3.
What are the key properties of 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline?
1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline has a molecular weight of 251.69 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-6-methoxy-4-prop-2-enylisoquinoline is sourced from PubChem (CID 141404605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).