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

C9H11NO3 — CID 20692352

IUPAC3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione
SMILESCC(=O)CCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H11NO3/c1-6-5-8(12)10(9(6)13)4-3-7(2)11/h5H,3-4H2,1-2H3
InChIKeyKGGWDLSMNVGMLQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.28
Rot. Bonds3

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

3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione (PubChem CID 20692352) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione
PubChem CID20692352
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione
SMILESCC(=O)CCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H11NO3/c1-6-5-8(12)10(9(6)13)4-3-7(2)11/h5H,3-4H2,1-2H3
InChIKeyKGGWDLSMNVGMLQ-UHFFFAOYSA-N
XLogP0.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.28
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-(3-oxobutyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione (CID 20692352) is 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione is CC(=O)CCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione?
The InChIKey is KGGWDLSMNVGMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-5-8(12)10(9(6)13)4-3-7(2)11/h5H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione?
3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione has a molecular weight of 181.19 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-oxobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 20692352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).