(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate

C14H7F6NO2 — CID 5386487

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
SMILESO=C(/C(=C(/[O-])C(F)(F)F)[n+]1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C14H7F6NO2/c15-13(16,17)11(22)10(12(23)14(18,19)20)21-6-5-8-3-1-2-4-9(8)7-21/h1-7H
InChIKeyIGQGMNYYJDQEEU-UHFFFAOYSA-N
MW335.20 g/mol
LogP2.35
Rot. Bonds2

About (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate

(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate (PubChem CID 5386487) has the molecular formula C14H7F6NO2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
PubChem CID5386487
Molecular FormulaC14H7F6NO2
Molecular Weight335.20 g/mol
Exact Mass335.04
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate
SMILESO=C(/C(=C(/[O-])C(F)(F)F)[n+]1ccc2ccccc2c1)C(F)(F)F
InChIInChI=1S/C14H7F6NO2/c15-13(16,17)11(22)10(12(23)14(18,19)20)21-6-5-8-3-1-2-4-9(8)7-21/h1-7H
InChIKeyIGQGMNYYJDQEEU-UHFFFAOYSA-N
XLogP2.35
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate (CID 5386487) is (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate is O=C(/C(=C(/[O-])C(F)(F)F)[n+]1ccc2ccccc2c1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate?
The InChIKey is IGQGMNYYJDQEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO2/c15-13(16,17)11(22)10(12(23)14(18,19)20)21-6-5-8-3-1-2-4-9(8)7-21/h1-7H.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate?
(Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate has a molecular weight of 335.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-3-isoquinolin-2-ium-2-yl-4-oxopent-2-en-2-olate is sourced from PubChem (CID 5386487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).