3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one

C12H14BrN3O3 — CID 104952511

IUPAC3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCc2ccc([N+](=O)[O-])cc2Br)C1=O
InChIInChI=1S/C12H14BrN3O3/c1-15-5-4-11(12(15)17)14-7-8-2-3-9(16(18)19)6-10(8)13/h2-3,6,11,14H,4-5,7H2,1H3
InChIKeySSFWYLKBLGCLIU-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.68
Rot. Bonds4

About 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one

3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one (PubChem CID 104952511) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
PubChem CID104952511
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCc2ccc([N+](=O)[O-])cc2Br)C1=O
InChIInChI=1S/C12H14BrN3O3/c1-15-5-4-11(12(15)17)14-7-8-2-3-9(16(18)19)6-10(8)13/h2-3,6,11,14H,4-5,7H2,1H3
InChIKeySSFWYLKBLGCLIU-UHFFFAOYSA-N
XLogP1.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.68
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'}

Analyze 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252869
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
3-[(2-bromo-4-nitrophenyl)methyl]-1-methylimidazolidine-2,4-dione
CID 86798983
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrrolidin-2-one
CID 103739369
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one (CID 104952511) is 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one is CN1CCC(NCc2ccc([N+](=O)[O-])cc2Br)C1=O.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
The InChIKey is SSFWYLKBLGCLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-15-5-4-11(12(15)17)14-7-8-2-3-9(16(18)19)6-10(8)13/h2-3,6,11,14H,4-5,7H2,1H3.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one has a molecular weight of 328.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 104952511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).