(3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one

C12H11NO3 — CID 12557979

IUPAC(3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one
SMILESO=C1NCC/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO3/c14-12-9(3-4-13-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,5-6H,3-4,7H2,(H,13,14)/b9-5+
InChIKeyIJPPHWXYOJXQMV-WEVVVXLNSA-N
MW217.22 g/mol
LogP1.32
Rot. Bonds1

About (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one

(3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one (PubChem CID 12557979) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one
PubChem CID12557979
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one
SMILESO=C1NCC/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11NO3/c14-12-9(3-4-13-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,5-6H,3-4,7H2,(H,13,14)/b9-5+
InChIKeyIJPPHWXYOJXQMV-WEVVVXLNSA-N
XLogP1.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one?
The IUPAC name of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one (CID 12557979) is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one?
The canonical SMILES for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one is O=C1NCC/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one?
The InChIKey is IJPPHWXYOJXQMV-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11NO3/c14-12-9(3-4-13-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,5-6H,3-4,7H2,(H,13,14)/b9-5+.
What are the key properties of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one?
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one has a molecular weight of 217.22 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one is sourced from PubChem (CID 12557979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).