(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde

C13H11NO4 — CID 46195007

IUPAC(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde
SMILESO=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5+
InChIKeyLZGGUFLRKIMBDQ-BJMVGYQFSA-N
MW245.23 g/mol
LogP1.19
Rot. Bonds2

About (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde

(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde (PubChem CID 46195007) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde
PubChem CID46195007
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde
SMILESO=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5+
InChIKeyLZGGUFLRKIMBDQ-BJMVGYQFSA-N
XLogP1.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-2-oxopyrrolidine-1-carbaldehyde?
The IUPAC name of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde (CID 46195007) is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde.
What is the SMILES notation for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde?
The canonical SMILES for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde is O=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde?
The InChIKey is LZGGUFLRKIMBDQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5+.
What are the key properties of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde?
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde has a molecular weight of 245.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde is sourced from PubChem (CID 46195007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).