[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium

C9H5F2N2O3+ — CID 87562327

IUPAC[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium
SMILESN=[N+]=C(C(=O)O)C(=O)c1c(F)cccc1F
InChIInChI=1S/C9H4F2N2O3/c10-4-2-1-3-5(11)6(4)8(14)7(13-12)9(15)16/h1-3,12H/p+1
InChIKeyDGVNGHBYYOSYGX-UHFFFAOYSA-O
MW227.15 g/mol
LogP0.91
Rot. Bonds3

About [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium

[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium (PubChem CID 87562327) has the molecular formula C9H5F2N2O3+ and a molecular weight of 227.15 g/mol. Its IUPAC name is [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium.

Molecular Properties

Compound Name[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium
PubChem CID87562327
Molecular FormulaC9H5F2N2O3+
Molecular Weight227.15 g/mol
Exact Mass227.03
IUPAC Name[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium
SMILESN=[N+]=C(C(=O)O)C(=O)c1c(F)cccc1F
InChIInChI=1S/C9H4F2N2O3/c10-4-2-1-3-5(11)6(4)8(14)7(13-12)9(15)16/h1-3,12H/p+1
InChIKeyDGVNGHBYYOSYGX-UHFFFAOYSA-O
XLogP0.91
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium?
The IUPAC name of [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium (CID 87562327) is [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium.
What is the SMILES notation for [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium?
The canonical SMILES for [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium is N=[N+]=C(C(=O)O)C(=O)c1c(F)cccc1F.
What is the InChIKey of [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium?
The InChIKey is DGVNGHBYYOSYGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H4F2N2O3/c10-4-2-1-3-5(11)6(4)8(14)7(13-12)9(15)16/h1-3,12H/p+1.
What are the key properties of [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium?
[1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium has a molecular weight of 227.15 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(2,6-difluorophenyl)-2-oxoethylidene]-iminoazanium is sourced from PubChem (CID 87562327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).