3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione

C11H17NO2 — CID 90931087

IUPAC3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione
SMILESCCCC(C)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO2/c1-5-6-7(2)12-10(13)8(3)9(4)11(12)14/h7H,5-6H2,1-4H3
InChIKeyWZVIJZJIGNTMBM-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.88
Rot. Bonds3

About 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione

3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione (PubChem CID 90931087) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione
PubChem CID90931087
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione
SMILESCCCC(C)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C11H17NO2/c1-5-6-7(2)12-10(13)8(3)9(4)11(12)14/h7H,5-6H2,1-4H3
InChIKeyWZVIJZJIGNTMBM-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione (CID 90931087) is 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione is CCCC(C)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione?
The InChIKey is WZVIJZJIGNTMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-6-7(2)12-10(13)8(3)9(4)11(12)14/h7H,5-6H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione?
3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione has a molecular weight of 195.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 90931087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).