4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one

C11H12BrN3O3 — CID 168660554

IUPAC4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2c(Br)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12BrN3O3/c12-8-2-1-3-9(15(17)18)11(8)14-6-7(5-13)4-10(14)16/h1-3,7H,4-6,13H2
InChIKeyUYCNDOFJFQIXKY-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.67
Rot. Bonds3

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

4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one (PubChem CID 168660554) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
PubChem CID168660554
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2c(Br)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12BrN3O3/c12-8-2-1-3-9(15(17)18)11(8)14-6-7(5-13)4-10(14)16/h1-3,7H,4-6,13H2
InChIKeyUYCNDOFJFQIXKY-UHFFFAOYSA-N
XLogP1.67
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.67
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-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
[1-(2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682362
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682248
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
4-(hydroxymethyl)-1-(2-methoxy-6-nitrophenyl)pyrrolidin-2-one
CID 168662496
4-(aminomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168659978
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzonitrile
CID 168660799
3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168663401

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one (CID 168660554) is 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one is NCC1CC(=O)N(c2c(Br)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one?
The InChIKey is UYCNDOFJFQIXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-8-2-1-3-9(15(17)18)11(8)14-6-7(5-13)4-10(14)16/h1-3,7H,4-6,13H2.
What are the key properties of 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one has a molecular weight of 314.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).