3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C18H16N2O4 — CID 2865474

IUPAC3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C18H16N2O4/c1-12-3-2-4-13(9-12)10-14-11-17(21)19(18(14)22)15-5-7-16(8-6-15)20(23)24/h2-9,14H,10-11H2,1H3
InChIKeyMAOSYJABPKCGCG-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.03
Rot. Bonds4

About 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione

3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 2865474) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID2865474
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C18H16N2O4/c1-12-3-2-4-13(9-12)10-14-11-17(21)19(18(14)22)15-5-7-16(8-6-15)20(23)24/h2-9,14H,10-11H2,1H3
InChIKeyMAOSYJABPKCGCG-UHFFFAOYSA-N
XLogP3.03
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 2865474) is 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is Cc1cccc(CC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is MAOSYJABPKCGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-3-2-4-13(9-12)10-14-11-17(21)19(18(14)22)15-5-7-16(8-6-15)20(23)24/h2-9,14H,10-11H2,1H3.
What are the key properties of 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 324.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2865474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).