2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid

C8H6F2N2O3 — CID 129386894

IUPAC2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
SMILESN/C(=N\O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C8H6F2N2O3/c9-4-1-3(7(11)12-15)2-5(10)6(4)8(13)14/h1-2,15H,(H2,11,12)(H,13,14)
InChIKeyYNHLYGOKCLJTTI-UHFFFAOYSA-N
MW216.14 g/mol
LogP0.76
Rot. Bonds2

About 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid

2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid (PubChem CID 129386894) has the molecular formula C8H6F2N2O3 and a molecular weight of 216.14 g/mol. Its IUPAC name is 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
PubChem CID129386894
Molecular FormulaC8H6F2N2O3
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid
SMILESN/C(=N\O)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C8H6F2N2O3/c9-4-1-3(7(11)12-15)2-5(10)6(4)8(13)14/h1-2,15H,(H2,11,12)(H,13,14)
InChIKeyYNHLYGOKCLJTTI-UHFFFAOYSA-N
XLogP0.76
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-(2-aminoacetyl)-2,6-difluorobenzoic acid
CID 117306137
3-fluoro-N',4-dihydroxybenzenecarboximidamide
CID 135741555
3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid;3-fluoro-5-isocyanobenzoic acid
CID 172919480
3-fluoro-N'-hydroxy-4-sulfamoylbenzenecarboximidamide
CID 76644653
methyl 3-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 142582139
3-fluoro-N'-hydroxy-4-methylsulfonylbenzenecarboximidamide
CID 123200565
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
4-borono-2,6-difluorobenzoic acid
CID 57497263
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
7-fluoro-N'-hydroxy-3H-benzimidazole-5-carboximidamide
CID 76787414

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid (CID 129386894) is 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid is N/C(=N\O)c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
The InChIKey is YNHLYGOKCLJTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O3/c9-4-1-3(7(11)12-15)2-5(10)6(4)8(13)14/h1-2,15H,(H2,11,12)(H,13,14).
What are the key properties of 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid?
2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid has a molecular weight of 216.14 g/mol, XLogP of 0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoic acid is sourced from PubChem (CID 129386894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).