4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one

C11H12BrN3O4 — CID 168699533

IUPAC4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(N)CC2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O4/c1-19-10-4-8(9(15(17)18)3-7(10)12)14-5-6(13)2-11(14)16/h3-4,6H,2,5,13H2,1H3
InChIKeyOOJQXNMCLOOVCK-UHFFFAOYSA-N
MW330.14 g/mol
LogP1.43
Rot. Bonds3

About 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one

4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168699533) has the molecular formula C11H12BrN3O4 and a molecular weight of 330.14 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168699533
Molecular FormulaC11H12BrN3O4
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(N)CC2=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O4/c1-19-10-4-8(9(15(17)18)3-7(10)12)14-5-6(13)2-11(14)16/h3-4,6H,2,5,13H2,1H3
InChIKeyOOJQXNMCLOOVCK-UHFFFAOYSA-N
XLogP1.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717371
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666801
4-amino-1-(2-nitrophenyl)pyrrolidin-2-one
CID 168700800
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168699881
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
CID 168688998
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
1-(2,4-dibromo-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696507
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168700491

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one (CID 168699533) is 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one is COc1cc(N2CC(N)CC2=O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is OOJQXNMCLOOVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O4/c1-19-10-4-8(9(15(17)18)3-7(10)12)14-5-6(13)2-11(14)16/h3-4,6H,2,5,13H2,1H3.
What are the key properties of 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one?
4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 330.14 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168699533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).