1-benzyl-3,4-dimethylpyrrole-2,5-dione

C13H13NO2 — CID 10536627

IUPAC1-benzyl-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNWEXGKZWIAYHGY-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.89
Rot. Bonds2

About 1-benzyl-3,4-dimethylpyrrole-2,5-dione

1-benzyl-3,4-dimethylpyrrole-2,5-dione (PubChem CID 10536627) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-benzyl-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3,4-dimethylpyrrole-2,5-dione
PubChem CID10536627
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-benzyl-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H13NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNWEXGKZWIAYHGY-UHFFFAOYSA-N
XLogP1.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.89
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 1-benzyl-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3,4-dimethylpyrrole-2,5-dione (CID 10536627) is 1-benzyl-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is NWEXGKZWIAYHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9-10(2)13(16)14(12(9)15)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-benzyl-3,4-dimethylpyrrole-2,5-dione?
1-benzyl-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 215.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 10536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).