4-cyanato-4-oxobut-2-enoic acid

C5H3NO4 — CID 54355901

IUPAC4-cyanato-4-oxobut-2-enoic acid
SMILESN#COC(=O)C=CC(=O)O
InChIInChI=1S/C5H3NO4/c6-3-10-5(9)2-1-4(7)8/h1-2H,(H,7,8)
InChIKeyUJBQQCFTZDZIAB-UHFFFAOYSA-N
MW141.08 g/mol
LogP-0.35
Rot. Bonds2

About 4-cyanato-4-oxobut-2-enoic acid

4-cyanato-4-oxobut-2-enoic acid (PubChem CID 54355901) has the molecular formula C5H3NO4 and a molecular weight of 141.08 g/mol. Its IUPAC name is 4-cyanato-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-cyanato-4-oxobut-2-enoic acid
PubChem CID54355901
Molecular FormulaC5H3NO4
Molecular Weight141.08 g/mol
Exact Mass141.01
IUPAC Name4-cyanato-4-oxobut-2-enoic acid
SMILESN#COC(=O)C=CC(=O)O
InChIInChI=1S/C5H3NO4/c6-3-10-5(9)2-1-4(7)8/h1-2H,(H,7,8)
InChIKeyUJBQQCFTZDZIAB-UHFFFAOYSA-N
XLogP-0.35
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.08
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyanato-4-oxobut-2-enoic acid?
The IUPAC name of 4-cyanato-4-oxobut-2-enoic acid (CID 54355901) is 4-cyanato-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-cyanato-4-oxobut-2-enoic acid?
The canonical SMILES for 4-cyanato-4-oxobut-2-enoic acid is N#COC(=O)C=CC(=O)O.
What is the InChIKey of 4-cyanato-4-oxobut-2-enoic acid?
The InChIKey is UJBQQCFTZDZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO4/c6-3-10-5(9)2-1-4(7)8/h1-2H,(H,7,8).
What are the key properties of 4-cyanato-4-oxobut-2-enoic acid?
4-cyanato-4-oxobut-2-enoic acid has a molecular weight of 141.08 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanato-4-oxobut-2-enoic acid is sourced from PubChem (CID 54355901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).