2-(1,2-oxazol-3-yl)but-2-enedioic acid

C7H5NO5 — CID 70426222

IUPAC2-(1,2-oxazol-3-yl)but-2-enedioic acid
SMILESO=C(O)C=C(C(=O)O)c1ccon1
InChIInChI=1S/C7H5NO5/c9-6(10)3-4(7(11)12)5-1-2-13-8-5/h1-3H,(H,9,10)(H,11,12)
InChIKeyHAJABSLTFBMXSL-UHFFFAOYSA-N
MW183.12 g/mol
LogP0.23
Rot. Bonds3

About 2-(1,2-oxazol-3-yl)but-2-enedioic acid

2-(1,2-oxazol-3-yl)but-2-enedioic acid (PubChem CID 70426222) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is 2-(1,2-oxazol-3-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(1,2-oxazol-3-yl)but-2-enedioic acid
PubChem CID70426222
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name2-(1,2-oxazol-3-yl)but-2-enedioic acid
SMILESO=C(O)C=C(C(=O)O)c1ccon1
InChIInChI=1S/C7H5NO5/c9-6(10)3-4(7(11)12)5-1-2-13-8-5/h1-3H,(H,9,10)(H,11,12)
InChIKeyHAJABSLTFBMXSL-UHFFFAOYSA-N
XLogP0.23
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(1,2-oxazol-3-yl)but-2-enedioic acid?
The IUPAC name of 2-(1,2-oxazol-3-yl)but-2-enedioic acid (CID 70426222) is 2-(1,2-oxazol-3-yl)but-2-enedioic acid.
What is the SMILES notation for 2-(1,2-oxazol-3-yl)but-2-enedioic acid?
The canonical SMILES for 2-(1,2-oxazol-3-yl)but-2-enedioic acid is O=C(O)C=C(C(=O)O)c1ccon1.
What is the InChIKey of 2-(1,2-oxazol-3-yl)but-2-enedioic acid?
The InChIKey is HAJABSLTFBMXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c9-6(10)3-4(7(11)12)5-1-2-13-8-5/h1-3H,(H,9,10)(H,11,12).
What are the key properties of 2-(1,2-oxazol-3-yl)but-2-enedioic acid?
2-(1,2-oxazol-3-yl)but-2-enedioic acid has a molecular weight of 183.12 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-oxazol-3-yl)but-2-enedioic acid is sourced from PubChem (CID 70426222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).