3-(2-methylpropanoyl)pyrrolidine-2,5-dione

C8H11NO3 — CID 68572615

IUPAC3-(2-methylpropanoyl)pyrrolidine-2,5-dione
SMILESCC(C)C(=O)C1CC(=O)NC1=O
InChIInChI=1S/C8H11NO3/c1-4(2)7(11)5-3-6(10)9-8(5)12/h4-5H,3H2,1-2H3,(H,9,10,12)
InChIKeyPZMLHRAUTOJHMW-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.13
Rot. Bonds2

About 3-(2-methylpropanoyl)pyrrolidine-2,5-dione

3-(2-methylpropanoyl)pyrrolidine-2,5-dione (PubChem CID 68572615) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropanoyl)pyrrolidine-2,5-dione
PubChem CID68572615
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(2-methylpropanoyl)pyrrolidine-2,5-dione
SMILESCC(C)C(=O)C1CC(=O)NC1=O
InChIInChI=1S/C8H11NO3/c1-4(2)7(11)5-3-6(10)9-8(5)12/h4-5H,3H2,1-2H3,(H,9,10,12)
InChIKeyPZMLHRAUTOJHMW-UHFFFAOYSA-N
XLogP-0.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-methylpropanoyl)pyrrolidine-2,5-dione (CID 68572615) is 3-(2-methylpropanoyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-methylpropanoyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-methylpropanoyl)pyrrolidine-2,5-dione is CC(C)C(=O)C1CC(=O)NC1=O.
What is the InChIKey of 3-(2-methylpropanoyl)pyrrolidine-2,5-dione?
The InChIKey is PZMLHRAUTOJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4(2)7(11)5-3-6(10)9-8(5)12/h4-5H,3H2,1-2H3,(H,9,10,12).
What are the key properties of 3-(2-methylpropanoyl)pyrrolidine-2,5-dione?
3-(2-methylpropanoyl)pyrrolidine-2,5-dione has a molecular weight of 169.18 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 68572615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).