1-(3-methylbut-2-enyl)pyrrole-2,5-dione

C9H11NO2 — CID 22472409

IUPAC1-(3-methylbut-2-enyl)pyrrole-2,5-dione
SMILESCC(C)=CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-5H,6H2,1-2H3
InChIKeyAMDHFUGRXUEHEV-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.88
Rot. Bonds2

About 1-(3-methylbut-2-enyl)pyrrole-2,5-dione

1-(3-methylbut-2-enyl)pyrrole-2,5-dione (PubChem CID 22472409) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)pyrrole-2,5-dione
PubChem CID22472409
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-(3-methylbut-2-enyl)pyrrole-2,5-dione
SMILESCC(C)=CCN1C(=O)C=CC1=O
InChIInChI=1S/C9H11NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-5H,6H2,1-2H3
InChIKeyAMDHFUGRXUEHEV-UHFFFAOYSA-N
XLogP0.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-methylbut-2-enyl)pyrrole-2,5-dione (CID 22472409) is 1-(3-methylbut-2-enyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-methylbut-2-enyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-methylbut-2-enyl)pyrrole-2,5-dione is CC(C)=CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(3-methylbut-2-enyl)pyrrole-2,5-dione?
The InChIKey is AMDHFUGRXUEHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(2)5-6-10-8(11)3-4-9(10)12/h3-5H,6H2,1-2H3.
What are the key properties of 1-(3-methylbut-2-enyl)pyrrole-2,5-dione?
1-(3-methylbut-2-enyl)pyrrole-2,5-dione has a molecular weight of 165.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)pyrrole-2,5-dione is sourced from PubChem (CID 22472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).