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

C12H14BrN3O3 — CID 106252869

IUPAC3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCc2ccc(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14BrN3O3/c1-15-5-4-10(12(15)17)14-7-8-2-3-9(13)6-11(8)16(18)19/h2-3,6,10,14H,4-5,7H2,1H3
InChIKeyLKJLCJGZNUDFDB-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.68
Rot. Bonds4

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

3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one (PubChem CID 106252869) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
PubChem CID106252869
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCc2ccc(Br)cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C12H14BrN3O3/c1-15-5-4-10(12(15)17)14-7-8-2-3-9(13)6-11(8)16(18)19/h2-3,6,10,14H,4-5,7H2,1H3
InChIKeyLKJLCJGZNUDFDB-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'}

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Related Compounds

3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-[(4-bromo-2-nitrophenyl)methyl]thian-4-amine
CID 114381558
(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 95632445
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
3-[(2-aminophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 106252839
3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrrolidin-2-one
CID 103739369
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one (CID 106252869) is 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one is CN1CCC(NCc2ccc(Br)cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
The InChIKey is LKJLCJGZNUDFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-15-5-4-10(12(15)17)14-7-8-2-3-9(13)6-11(8)16(18)19/h2-3,6,10,14H,4-5,7H2,1H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one?
3-[(4-bromo-2-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-[(4-bromo-2-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106252869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).