4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one

C9H13NO5 — CID 70562290

IUPAC4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one
SMILESCOC(=O)C=CC(=O)O.O=C1CCCN1
InChIInChI=1S/C5H6O4.C4H7NO/c1-9-5(8)3-2-4(6)7;6-4-2-1-3-5-4/h2-3H,1H3,(H,6,7);1-3H2,(H,5,6)
InChIKeyOSNCXXYJGVGTBX-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.30
Rot. Bonds2

About 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one

4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one (PubChem CID 70562290) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one
PubChem CID70562290
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one
SMILESCOC(=O)C=CC(=O)O.O=C1CCCN1
InChIInChI=1S/C5H6O4.C4H7NO/c1-9-5(8)3-2-4(6)7;6-4-2-1-3-5-4/h2-3H,1H3,(H,6,7);1-3H2,(H,5,6)
InChIKeyOSNCXXYJGVGTBX-UHFFFAOYSA-N
XLogP-0.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.30
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 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one?
The IUPAC name of 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one (CID 70562290) is 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one.
What is the SMILES notation for 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one?
The canonical SMILES for 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one is COC(=O)C=CC(=O)O.O=C1CCCN1.
What is the InChIKey of 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one?
The InChIKey is OSNCXXYJGVGTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H7NO/c1-9-5(8)3-2-4(6)7;6-4-2-1-3-5-4/h2-3H,1H3,(H,6,7);1-3H2,(H,5,6).
What are the key properties of 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one?
4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one has a molecular weight of 215.20 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxobut-2-enoic acid;pyrrolidin-2-one is sourced from PubChem (CID 70562290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).