5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline

C17H7F5N2O2 — CID 3671675

IUPAC5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
SMILESO=[N+]([O-])c1cccc2nc(C=Cc3c(F)c(F)c(F)c(F)c3F)ccc12
InChIInChI=1S/C17H7F5N2O2/c18-13-10(14(19)16(21)17(22)15(13)20)7-5-8-4-6-9-11(23-8)2-1-3-12(9)24(25)26/h1-7H
InChIKeyFXRBLNNXMQZZQH-UHFFFAOYSA-N
MW366.25 g/mol
LogP5.01
Rot. Bonds3

About 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline

5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline (PubChem CID 3671675) has the molecular formula C17H7F5N2O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline.

Molecular Properties

Compound Name5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
PubChem CID3671675
Molecular FormulaC17H7F5N2O2
Molecular Weight366.25 g/mol
Exact Mass366.04
IUPAC Name5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline
SMILESO=[N+]([O-])c1cccc2nc(C=Cc3c(F)c(F)c(F)c(F)c3F)ccc12
InChIInChI=1S/C17H7F5N2O2/c18-13-10(14(19)16(21)17(22)15(13)20)7-5-8-4-6-9-11(23-8)2-1-3-12(9)24(25)26/h1-7H
InChIKeyFXRBLNNXMQZZQH-UHFFFAOYSA-N
XLogP5.01
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline?
The IUPAC name of 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline (CID 3671675) is 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline.
What is the SMILES notation for 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline?
The canonical SMILES for 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline is O=[N+]([O-])c1cccc2nc(C=Cc3c(F)c(F)c(F)c(F)c3F)ccc12.
What is the InChIKey of 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline?
The InChIKey is FXRBLNNXMQZZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F5N2O2/c18-13-10(14(19)16(21)17(22)15(13)20)7-5-8-4-6-9-11(23-8)2-1-3-12(9)24(25)26/h1-7H.
What are the key properties of 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline?
5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline has a molecular weight of 366.25 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinoline is sourced from PubChem (CID 3671675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).