1,4-dimethyl-5-phenylpyrrole-2,3-dione

C12H11NO2 — CID 10013052

IUPAC1,4-dimethyl-5-phenylpyrrole-2,3-dione
SMILESCC1=C(c2ccccc2)N(C)C(=O)C1=O
InChIInChI=1S/C12H11NO2/c1-8-10(9-6-4-3-5-7-9)13(2)12(15)11(8)14/h3-7H,1-2H3
InChIKeyYJSXEUCJLMIYCT-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.46
Rot. Bonds1

About 1,4-dimethyl-5-phenylpyrrole-2,3-dione

1,4-dimethyl-5-phenylpyrrole-2,3-dione (PubChem CID 10013052) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 1,4-dimethyl-5-phenylpyrrole-2,3-dione.

Molecular Properties

Compound Name1,4-dimethyl-5-phenylpyrrole-2,3-dione
PubChem CID10013052
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name1,4-dimethyl-5-phenylpyrrole-2,3-dione
SMILESCC1=C(c2ccccc2)N(C)C(=O)C1=O
InChIInChI=1S/C12H11NO2/c1-8-10(9-6-4-3-5-7-9)13(2)12(15)11(8)14/h3-7H,1-2H3
InChIKeyYJSXEUCJLMIYCT-UHFFFAOYSA-N
XLogP1.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-phenylpyrrole-2,3-dione?
The IUPAC name of 1,4-dimethyl-5-phenylpyrrole-2,3-dione (CID 10013052) is 1,4-dimethyl-5-phenylpyrrole-2,3-dione.
What is the SMILES notation for 1,4-dimethyl-5-phenylpyrrole-2,3-dione?
The canonical SMILES for 1,4-dimethyl-5-phenylpyrrole-2,3-dione is CC1=C(c2ccccc2)N(C)C(=O)C1=O.
What is the InChIKey of 1,4-dimethyl-5-phenylpyrrole-2,3-dione?
The InChIKey is YJSXEUCJLMIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-10(9-6-4-3-5-7-9)13(2)12(15)11(8)14/h3-7H,1-2H3.
What are the key properties of 1,4-dimethyl-5-phenylpyrrole-2,3-dione?
1,4-dimethyl-5-phenylpyrrole-2,3-dione has a molecular weight of 201.23 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-phenylpyrrole-2,3-dione is sourced from PubChem (CID 10013052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).