3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione

C13H13NO2 — CID 68739689

IUPAC3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(c2c(C)cccc2C)C(=O)NC1=O
InChIInChI=1S/C13H13NO2/c1-7-5-4-6-8(2)10(7)11-9(3)12(15)14-13(11)16/h4-6H,1-3H3,(H,14,15,16)
InChIKeyCPCMMCOCQMICBJ-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.73
Rot. Bonds1

About 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione

3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione (PubChem CID 68739689) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione
PubChem CID68739689
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(c2c(C)cccc2C)C(=O)NC1=O
InChIInChI=1S/C13H13NO2/c1-7-5-4-6-8(2)10(7)11-9(3)12(15)14-13(11)16/h4-6H,1-3H3,(H,14,15,16)
InChIKeyCPCMMCOCQMICBJ-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione (CID 68739689) is 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione is CC1=C(c2c(C)cccc2C)C(=O)NC1=O.
What is the InChIKey of 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione?
The InChIKey is CPCMMCOCQMICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-7-5-4-6-8(2)10(7)11-9(3)12(15)14-13(11)16/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione?
3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione has a molecular weight of 215.25 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 68739689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).