2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid

C11H11FN2O3 — CID 172921074

IUPAC2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid
SMILESCO/N=C/C=N/Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-17-14-6-5-13-7-8-3-2-4-9(12)10(8)11(15)16/h2-6H,7H2,1H3,(H,15,16)/b13-5+,14-6+
InChIKeyMAZLOGLXHUPHGK-ACFHMISVSA-N
MW238.22 g/mol
LogP1.73
Rot. Bonds5

About 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid

2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid (PubChem CID 172921074) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid
PubChem CID172921074
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid
SMILESCO/N=C/C=N/Cc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-17-14-6-5-13-7-8-3-2-4-9(12)10(8)11(15)16/h2-6H,7H2,1H3,(H,15,16)/b13-5+,14-6+
InChIKeyMAZLOGLXHUPHGK-ACFHMISVSA-N
XLogP1.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid (CID 172921074) is 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid is CO/N=C/C=N/Cc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid?
The InChIKey is MAZLOGLXHUPHGK-ACFHMISVSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-17-14-6-5-13-7-8-3-2-4-9(12)10(8)11(15)16/h2-6H,7H2,1H3,(H,15,16)/b13-5+,14-6+.
What are the key properties of 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid?
2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[[(2E)-2-methoxyiminoethylidene]amino]methyl]benzoic acid is sourced from PubChem (CID 172921074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).