4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one

C11H12BrN3O3 — CID 168699881

IUPAC4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)cc([N+](=O)[O-])c1N1CC(N)CC1=O
InChIInChI=1S/C11H12BrN3O3/c1-6-2-7(12)3-9(15(17)18)11(6)14-5-8(13)4-10(14)16/h2-3,8H,4-5,13H2,1H3
InChIKeyDFFJFEFXBSJYSG-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.73
Rot. Bonds2

About 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one

4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one (PubChem CID 168699881) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
PubChem CID168699881
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)cc([N+](=O)[O-])c1N1CC(N)CC1=O
InChIInChI=1S/C11H12BrN3O3/c1-6-2-7(12)3-9(15(17)18)11(6)14-5-8(13)4-10(14)16/h2-3,8H,4-5,13H2,1H3
InChIKeyDFFJFEFXBSJYSG-UHFFFAOYSA-N
XLogP1.73
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.73
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

4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
CID 168504471
4-amino-1-(2,4,6-tribromophenyl)pyrrolidin-2-one
CID 43521111
1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
4-amino-1-(2-bromo-6-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168700438
[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682354
4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697641
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
4-amino-1-(3,5-dibromophenyl)pyrrolidin-2-one
CID 168700989
6-bromo-8-nitro-1-propyl-3,4-dihydro-2H-quinolin-3-amine
CID 70062965
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one (CID 168699881) is 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one is Cc1cc(Br)cc([N+](=O)[O-])c1N1CC(N)CC1=O.
What is the InChIKey of 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
The InChIKey is DFFJFEFXBSJYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-6-2-7(12)3-9(15(17)18)11(6)14-5-8(13)4-10(14)16/h2-3,8H,4-5,13H2,1H3.
What are the key properties of 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one?
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one has a molecular weight of 314.14 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168699881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).