3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione

C12H10N2O4 — CID 54940825

IUPAC3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc([N+](=O)[O-])cc2C)C1=O
InChIInChI=1S/C12H10N2O4/c1-7-5-9(14(17)18)3-4-10(7)13-11(15)6-8(2)12(13)16/h3-6H,1-2H3
InChIKeyWFGIZLUYHWTGFF-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.72
Rot. Bonds2

About 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione

3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 54940825) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
PubChem CID54940825
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc([N+](=O)[O-])cc2C)C1=O
InChIInChI=1S/C12H10N2O4/c1-7-5-9(14(17)18)3-4-10(7)13-11(15)6-8(2)12(13)16/h3-6H,1-2H3
InChIKeyWFGIZLUYHWTGFF-UHFFFAOYSA-N
XLogP1.72
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-1,7-dimethyl-4-(2-methyl-4-nitrophenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98114252
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196
3-(4-chlorophenyl)-1-(2-methyl-5-nitrophenyl)pyrrole-2,5-dione
CID 5215502
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555
5-(2-methyl-4-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3852100
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-(2-chloro-4-nitrophenyl)pyrrole-2,5-dione
CID 4120945
(5Z)-5-benzylidene-3-(2-methyl-4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713780
2,6-dimethyl-4-nitrophenolate
CID 6993803
(3aS,6aR)-5-(2-methyl-4-nitrophenyl)-3-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98456729
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
5-methyl-1-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 163942660

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione (CID 54940825) is 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione is CC1=CC(=O)N(c2ccc([N+](=O)[O-])cc2C)C1=O.
What is the InChIKey of 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is WFGIZLUYHWTGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7-5-9(14(17)18)3-4-10(7)13-11(15)6-8(2)12(13)16/h3-6H,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione?
3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 246.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 54940825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).