2-(4-fluoro-N-nitrosoanilino)acetic acid

C8H7FN2O3 — CID 86729695

IUPAC2-(4-fluoro-N-nitrosoanilino)acetic acid
SMILESO=NN(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C8H7FN2O3/c9-6-1-3-7(4-2-6)11(10-14)5-8(12)13/h1-4H,5H2,(H,12,13)
InChIKeyAISTYEAXBIEBQY-UHFFFAOYSA-N
MW198.15 g/mol
LogP1.40
Rot. Bonds4

About 2-(4-fluoro-N-nitrosoanilino)acetic acid

2-(4-fluoro-N-nitrosoanilino)acetic acid (PubChem CID 86729695) has the molecular formula C8H7FN2O3 and a molecular weight of 198.15 g/mol. Its IUPAC name is 2-(4-fluoro-N-nitrosoanilino)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-N-nitrosoanilino)acetic acid
PubChem CID86729695
Molecular FormulaC8H7FN2O3
Molecular Weight198.15 g/mol
Exact Mass198.04
IUPAC Name2-(4-fluoro-N-nitrosoanilino)acetic acid
SMILESO=NN(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C8H7FN2O3/c9-6-1-3-7(4-2-6)11(10-14)5-8(12)13/h1-4H,5H2,(H,12,13)
InChIKeyAISTYEAXBIEBQY-UHFFFAOYSA-N
XLogP1.40
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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-(4-fluoro-N-nitrosoanilino)acetic acid?
The IUPAC name of 2-(4-fluoro-N-nitrosoanilino)acetic acid (CID 86729695) is 2-(4-fluoro-N-nitrosoanilino)acetic acid.
What is the SMILES notation for 2-(4-fluoro-N-nitrosoanilino)acetic acid?
The canonical SMILES for 2-(4-fluoro-N-nitrosoanilino)acetic acid is O=NN(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoro-N-nitrosoanilino)acetic acid?
The InChIKey is AISTYEAXBIEBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O3/c9-6-1-3-7(4-2-6)11(10-14)5-8(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 2-(4-fluoro-N-nitrosoanilino)acetic acid?
2-(4-fluoro-N-nitrosoanilino)acetic acid has a molecular weight of 198.15 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-nitrosoanilino)acetic acid is sourced from PubChem (CID 86729695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).