N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C18H16BrN3O4 — CID 3379395

IUPACN-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)c1
InChIInChI=1S/C18H16BrN3O4/c1-11-3-2-4-13(7-11)21-10-12(8-17(21)23)18(24)20-16-6-5-14(22(25)26)9-15(16)19/h2-7,9,12H,8,10H2,1H3,(H,20,24)
InChIKeyFZYFPCRJYHKACL-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.66
Rot. Bonds4

About N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 3379395) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID3379395
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC NameN-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)c1
InChIInChI=1S/C18H16BrN3O4/c1-11-3-2-4-13(7-11)21-10-12(8-17(21)23)18(24)20-16-6-5-14(22(25)26)9-15(16)19/h2-7,9,12H,8,10H2,1H3,(H,20,24)
InChIKeyFZYFPCRJYHKACL-UHFFFAOYSA-N
XLogP3.66
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3R)-N-(2-methyl-5-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892321
(3R)-N-(4-methyl-2-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7379264
N-(2-methyl-4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080530
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557320
(3S)-N-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017598
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
1-(3-methylphenyl)-N-(2-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6491186
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
(3R)-N-(4-bromo-2,3-dimethylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260387
(3S)-1-(3-acetamidophenyl)-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727129
N-(2-chloro-5-nitrophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082308
(3S)-1-(3-chlorophenyl)-N-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51935639

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 3379395) is N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)c1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FZYFPCRJYHKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-11-3-2-4-13(7-11)21-10-12(8-17(21)23)18(24)20-16-6-5-14(22(25)26)9-15(16)19/h2-7,9,12H,8,10H2,1H3,(H,20,24).
What are the key properties of N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3379395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).