(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid

C9H7FN2O3 — CID 116812684

IUPAC(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(F)n1
InChIInChI=1S/C9H7FN2O3/c10-6-2-1-3-7(11-6)12-8(13)4-5-9(14)15/h1-5H,(H,14,15)(H,11,12,13)/b5-4+
InChIKeyCRLNBXYJARYFBS-SNAWJCMRSA-N
MW210.16 g/mol
LogP0.80
Rot. Bonds3

About (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid (PubChem CID 116812684) has the molecular formula C9H7FN2O3 and a molecular weight of 210.16 g/mol. Its IUPAC name is (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid
PubChem CID116812684
Molecular FormulaC9H7FN2O3
Molecular Weight210.16 g/mol
Exact Mass210.04
IUPAC Name(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(F)n1
InChIInChI=1S/C9H7FN2O3/c10-6-2-1-3-7(11-6)12-8(13)4-5-9(14)15/h1-5H,(H,14,15)(H,11,12,13)/b5-4+
InChIKeyCRLNBXYJARYFBS-SNAWJCMRSA-N
XLogP0.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid (CID 116812684) is (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(F)n1.
What is the InChIKey of (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CRLNBXYJARYFBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7FN2O3/c10-6-2-1-3-7(11-6)12-8(13)4-5-9(14)15/h1-5H,(H,14,15)(H,11,12,13)/b5-4+.
What are the key properties of (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 210.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 116812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).