1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

C18H16ClN3O4 — CID 12005260

IUPAC1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-7,9,11,20H,8,10H2,1H3
InChIKeySVDDIVJNGKRSCZ-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione

1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 12005260) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
PubChem CID12005260
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-7,9,11,20H,8,10H2,1H3
InChIKeySVDDIVJNGKRSCZ-UHFFFAOYSA-N
XLogP3.76
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione (CID 12005260) is 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(c2ccc(NCc3ccc(Cl)cc3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is SVDDIVJNGKRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-11-8-17(23)21(18(11)24)14-6-7-15(16(9-14)22(25)26)20-10-12-2-4-13(19)5-3-12/h2-7,9,11,20H,8,10H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione?
1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 373.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methylamino]-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 12005260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).