3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione

C9H12N2O2 — CID 131183418

IUPAC3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2CN(C)C2)C1=O
InChIInChI=1S/C9H12N2O2/c1-6-3-8(12)11(9(6)13)7-4-10(2)5-7/h3,7H,4-5H2,1-2H3
InChIKeyVQOYJYCYSLBXOP-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.38
Rot. Bonds1

About 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione

3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione (PubChem CID 131183418) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione
PubChem CID131183418
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C2CN(C)C2)C1=O
InChIInChI=1S/C9H12N2O2/c1-6-3-8(12)11(9(6)13)7-4-10(2)5-7/h3,7H,4-5H2,1-2H3
InChIKeyVQOYJYCYSLBXOP-UHFFFAOYSA-N
XLogP-0.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione (CID 131183418) is 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione is CC1=CC(=O)N(C2CN(C)C2)C1=O.
What is the InChIKey of 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione?
The InChIKey is VQOYJYCYSLBXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6-3-8(12)11(9(6)13)7-4-10(2)5-7/h3,7H,4-5H2,1-2H3.
What are the key properties of 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione?
3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione has a molecular weight of 180.21 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylazetidin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 131183418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).