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

C11H10N2O4S — CID 14762031

IUPAC1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C11H10N2O4S/c1-12-10(14)6-9(11(12)15)18-8-4-2-7(3-5-8)13(16)17/h2-5,9H,6H2,1H3
InChIKeyPRWYPIVTVXUJAB-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.44
Rot. Bonds3

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

1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 14762031) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione
PubChem CID14762031
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C11H10N2O4S/c1-12-10(14)6-9(11(12)15)18-8-4-2-7(3-5-8)13(16)17/h2-5,9H,6H2,1H3
InChIKeyPRWYPIVTVXUJAB-UHFFFAOYSA-N
XLogP1.44
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione (CID 14762031) is 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione is CN1C(=O)CC(Sc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is PRWYPIVTVXUJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-12-10(14)6-9(11(12)15)18-8-4-2-7(3-5-8)13(16)17/h2-5,9H,6H2,1H3.
What are the key properties of 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione?
1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 266.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 14762031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).