4-(2-fluoroanilino)-4-oxobut-2-enoic acid

C10H8FNO3 — CID 2729884

IUPAC4-(2-fluoroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1F
InChIInChI=1S/C10H8FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKeyNVKBZXHSDUVZDI-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.40
Rot. Bonds3

About 4-(2-fluoroanilino)-4-oxobut-2-enoic acid

4-(2-fluoroanilino)-4-oxobut-2-enoic acid (PubChem CID 2729884) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-fluoroanilino)-4-oxobut-2-enoic acid
PubChem CID2729884
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name4-(2-fluoroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1F
InChIInChI=1S/C10H8FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKeyNVKBZXHSDUVZDI-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-fluoroanilino)-4-oxobut-2-enoic acid (CID 2729884) is 4-(2-fluoroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-fluoroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-fluoroanilino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1F.
What is the InChIKey of 4-(2-fluoroanilino)-4-oxobut-2-enoic acid?
The InChIKey is NVKBZXHSDUVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15).
What are the key properties of 4-(2-fluoroanilino)-4-oxobut-2-enoic acid?
4-(2-fluoroanilino)-4-oxobut-2-enoic acid has a molecular weight of 209.18 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2729884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).