2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid

C10H11FN2O5 — CID 86219129

IUPAC2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid
SMILESO=C(O)CONC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H11FN2O5/c11-8-3-1-7(2-4-8)9(5-13(16)17)12-18-6-10(14)15/h1-4,9,12H,5-6H2,(H,14,15)
InChIKeyYJFDKIUIQLTWON-UHFFFAOYSA-N
MW258.20 g/mol
LogP0.75
Rot. Bonds7

About 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid

2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid (PubChem CID 86219129) has the molecular formula C10H11FN2O5 and a molecular weight of 258.20 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid
PubChem CID86219129
Molecular FormulaC10H11FN2O5
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid
SMILESO=C(O)CONC(C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H11FN2O5/c11-8-3-1-7(2-4-8)9(5-13(16)17)12-18-6-10(14)15/h1-4,9,12H,5-6H2,(H,14,15)
InChIKeyYJFDKIUIQLTWON-UHFFFAOYSA-N
XLogP0.75
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid (CID 86219129) is 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid is O=C(O)CONC(C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid?
The InChIKey is YJFDKIUIQLTWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5/c11-8-3-1-7(2-4-8)9(5-13(16)17)12-18-6-10(14)15/h1-4,9,12H,5-6H2,(H,14,15).
What are the key properties of 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid?
2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid has a molecular weight of 258.20 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-2-nitroethyl]amino]oxyacetic acid is sourced from PubChem (CID 86219129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).