2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid

C13H9FN2O3 — CID 137251931

IUPAC2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(/C(=N/O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H9FN2O3/c14-10-3-1-8(2-4-10)12(16-19)11-7-9(13(17)18)5-6-15-11/h1-7,19H,(H,17,18)/b16-12+
InChIKeyCWVMYWZUOQWHPF-FOWTUZBSSA-N
MW260.22 g/mol
LogP2.15
Rot. Bonds3

About 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid

2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid (PubChem CID 137251931) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
PubChem CID137251931
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Name2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(/C(=N/O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H9FN2O3/c14-10-3-1-8(2-4-10)12(16-19)11-7-9(13(17)18)5-6-15-11/h1-7,19H,(H,17,18)/b16-12+
InChIKeyCWVMYWZUOQWHPF-FOWTUZBSSA-N
XLogP2.15
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]pyridine-4-carboxylic acid
CID 137246226
2-[(E)-C-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251997
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
pyridine;pyridine-2,4-dicarboxylic acid
CID 159305579
lithium;hydride;methanone;pyridine-2,4-dicarboxylic acid;rhodium
CID 175056522
(2E)-1-(4-fluorophenyl)-2-(2-fluoro-4-pyridinyl)-2-hydroxyiminoethanone
CID 135442250
2-[(Z)-C-[(4-chlorophenoxy)methyl]-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid
CID 137251986
2-[2-(4-fluorophenyl)-6-methylmorpholine-4-carbonyl]pyridine-4-carboxylic acid
CID 122055790
4-carbonochloridoylpyridine-2-carboxylic acid
CID 156640763
4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
2-(6-fluoro-1H-indol-2-yl)pyridine-4-carboxylic acid
CID 115113883
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid (CID 137251931) is 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(/C(=N/O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
The InChIKey is CWVMYWZUOQWHPF-FOWTUZBSSA-N. The full InChI is InChI=1S/C13H9FN2O3/c14-10-3-1-8(2-4-10)12(16-19)11-7-9(13(17)18)5-6-15-11/h1-7,19H,(H,17,18)/b16-12+.
What are the key properties of 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid?
2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid has a molecular weight of 260.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-(4-fluorophenyl)-N-hydroxycarbonimidoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 137251931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).