1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one

C11H13NO4 — CID 123420090

IUPAC1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
SMILESCC1=CC(OC=C2CCN(C)C2=O)OC1=O
InChIInChI=1S/C11H13NO4/c1-7-5-9(16-11(7)14)15-6-8-3-4-12(2)10(8)13/h5-6,9H,3-4H2,1-2H3
InChIKeyAAHWTPQQEJXEAT-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.58
Rot. Bonds2

About 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one

1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one (PubChem CID 123420090) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
PubChem CID123420090
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
SMILESCC1=CC(OC=C2CCN(C)C2=O)OC1=O
InChIInChI=1S/C11H13NO4/c1-7-5-9(16-11(7)14)15-6-8-3-4-12(2)10(8)13/h5-6,9H,3-4H2,1-2H3
InChIKeyAAHWTPQQEJXEAT-UHFFFAOYSA-N
XLogP0.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one?
The IUPAC name of 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one (CID 123420090) is 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one is CC1=CC(OC=C2CCN(C)C2=O)OC1=O.
What is the InChIKey of 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one?
The InChIKey is AAHWTPQQEJXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-5-9(16-11(7)14)15-6-8-3-4-12(2)10(8)13/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one?
1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one has a molecular weight of 223.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one is sourced from PubChem (CID 123420090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).