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

C18H17N3O5 — CID 2976014

IUPAC3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(NC2CC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-11-3-6-13(21(24)25)9-16(11)20-17(22)10-15(18(20)23)19-12-4-7-14(26-2)8-5-12/h3-9,15,19H,10H2,1-2H3
InChIKeyDEDBECRSZKGNQV-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.66
Rot. Bonds5

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

3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 2976014) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID2976014
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(NC2CC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-11-3-6-13(21(24)25)9-16(11)20-17(22)10-15(18(20)23)19-12-4-7-14(26-2)8-5-12/h3-9,15,19H,10H2,1-2H3
InChIKeyDEDBECRSZKGNQV-UHFFFAOYSA-N
XLogP2.66
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione (CID 2976014) is 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione is COc1ccc(NC2CC(=O)N(c3cc([N+](=O)[O-])ccc3C)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is DEDBECRSZKGNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11-3-6-13(21(24)25)9-16(11)20-17(22)10-15(18(20)23)19-12-4-7-14(26-2)8-5-12/h3-9,15,19H,10H2,1-2H3.
What are the key properties of 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione?
3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 355.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-1-(2-methyl-5-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2976014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).