2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid

C11H11FN2O3 — CID 147833142

IUPAC2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid
SMILESC=C(C)/N=C(\ON)c1cccc(F)c1C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-6(2)14-10(17-13)7-4-3-5-8(12)9(7)11(15)16/h3-5H,1,13H2,2H3,(H,15,16)/b14-10-
InChIKeyHRMKROQUATWXQW-UVTDQMKNSA-N
MW238.22 g/mol
LogP1.69
Rot. Bonds3

About 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid

2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid (PubChem CID 147833142) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid
PubChem CID147833142
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid
SMILESC=C(C)/N=C(\ON)c1cccc(F)c1C(=O)O
InChIInChI=1S/C11H11FN2O3/c1-6(2)14-10(17-13)7-4-3-5-8(12)9(7)11(15)16/h3-5H,1,13H2,2H3,(H,15,16)/b14-10-
InChIKeyHRMKROQUATWXQW-UVTDQMKNSA-N
XLogP1.69
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
N'-[1-(2,6-difluorophenyl)ethenyl]ethanimidamide
CID 123611073
2-fluoro-6-methylbenzoic acid
CID 13478132
2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
CID 158805462
1-(2,6-difluorophenyl)-3-methylbut-3-en-1-one
CID 79522478
2-fluoro-6-methanehydrazonoylbenzoic acid
CID 168531555
ethane;2-fluorobenzoic acid
CID 91182768
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
2-amino-3-fluoro-N-propan-2-ylbenzamide
CID 62648902
3-fluoro-2-[(propan-2-ylideneamino)oxymethyl]benzoic acid
CID 118459567
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890

Frequently Asked Questions

What is the IUPAC name of 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid (CID 147833142) is 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid is C=C(C)/N=C(\ON)c1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid?
The InChIKey is HRMKROQUATWXQW-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-6(2)14-10(17-13)7-4-3-5-8(12)9(7)11(15)16/h3-5H,1,13H2,2H3,(H,15,16)/b14-10-.
What are the key properties of 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid?
2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-aminooxy-N-prop-1-en-2-ylcarbonimidoyl)-6-fluorobenzoic acid is sourced from PubChem (CID 147833142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).