3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione

C8H9NO3 — CID 20692340

IUPAC3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione
SMILESCC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H9NO3/c1-5-3-7(11)9(8(5)12)4-6(2)10/h3H,4H2,1-2H3
InChIKeyPQJXYVGRYVZYTQ-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.11
Rot. Bonds2

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

3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione (PubChem CID 20692340) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione
PubChem CID20692340
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione
SMILESCC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H9NO3/c1-5-3-7(11)9(8(5)12)4-6(2)10/h3H,4H2,1-2H3
InChIKeyPQJXYVGRYVZYTQ-UHFFFAOYSA-N
XLogP-0.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.11
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-(2-oxopropyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione (CID 20692340) is 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione is CC(=O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione?
The InChIKey is PQJXYVGRYVZYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-5-3-7(11)9(8(5)12)4-6(2)10/h3H,4H2,1-2H3.
What are the key properties of 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione?
3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione has a molecular weight of 167.16 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-oxopropyl)pyrrole-2,5-dione is sourced from PubChem (CID 20692340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).