[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium

C9H5F3N3O2+ — CID 130408752

IUPAC[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium
SMILESN=[N+]=N/C(=C\c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H4F3N3O2/c10-5-2-1-4(7(11)8(5)12)3-6(9(16)17)14-15-13/h1-3,13H/p+1/b6-3-
InChIKeyXGUIXMDEWOIFJS-UTCJRWHESA-O
MW244.15 g/mol
LogP2.08
Rot. Bonds3

About [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium

[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium (PubChem CID 130408752) has the molecular formula C9H5F3N3O2+ and a molecular weight of 244.15 g/mol. Its IUPAC name is [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium.

Molecular Properties

Compound Name[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium
PubChem CID130408752
Molecular FormulaC9H5F3N3O2+
Molecular Weight244.15 g/mol
Exact Mass244.03
IUPAC Name[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium
SMILESN=[N+]=N/C(=C\c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C9H4F3N3O2/c10-5-2-1-4(7(11)8(5)12)3-6(9(16)17)14-15-13/h1-3,13H/p+1/b6-3-
InChIKeyXGUIXMDEWOIFJS-UTCJRWHESA-O
XLogP2.08
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium?
The IUPAC name of [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium (CID 130408752) is [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium.
What is the SMILES notation for [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium?
The canonical SMILES for [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium is N=[N+]=N/C(=C\c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium?
The InChIKey is XGUIXMDEWOIFJS-UTCJRWHESA-O. The full InChI is InChI=1S/C9H4F3N3O2/c10-5-2-1-4(7(11)8(5)12)3-6(9(16)17)14-15-13/h1-3,13H/p+1/b6-3-.
What are the key properties of [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium?
[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium has a molecular weight of 244.15 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium is sourced from PubChem (CID 130408752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).