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

C11H12BrN3O3 — CID 113456305

IUPAC3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)c(N2CCC(N)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O3/c1-6-4-7(12)10(5-9(6)15(17)18)14-3-2-8(13)11(14)16/h4-5,8H,2-3,13H2,1H3
InChIKeyNYOGAMODNIRUJG-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.73
Rot. Bonds2

About 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one

3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one (PubChem CID 113456305) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
PubChem CID113456305
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
SMILESCc1cc(Br)c(N2CCC(N)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrN3O3/c1-6-4-7(12)10(5-9(6)15(17)18)14-3-2-8(13)11(14)16/h4-5,8H,2-3,13H2,1H3
InChIKeyNYOGAMODNIRUJG-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

1-(2-bromo-4-methyl-5-nitrophenyl)-3-(propylamino)pyrrolidin-2-one
CID 104815564
1-(2,4-dimethyl-5-nitrophenyl)-3-hydroxypyrrolidin-2-one
CID 164903672
3-amino-1-(4-bromo-3-nitrophenyl)piperidin-2-one
CID 79768098
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
3-amino-1-(2-bromo-5-chloro-4-methylphenyl)azetidin-2-one
CID 104725658
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
CID 113456247
(3R)-3-amino-1-(2-chloro-4-methylphenyl)pyrrolidin-2-one
CID 94237135
1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 164903667
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
(3R)-3-amino-1-[4-bromo-2-[(E)-2-hydroxyprop-1-enyl]-3-methylphenyl]pyrrolidin-2-one
CID 142049057
3-amino-1-(2-methyl-3-nitrophenyl)azetidin-2-one
CID 107810731
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one (CID 113456305) is 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one is Cc1cc(Br)c(N2CCC(N)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
The InChIKey is NYOGAMODNIRUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-6-4-7(12)10(5-9(6)15(17)18)14-3-2-8(13)11(14)16/h4-5,8H,2-3,13H2,1H3.
What are the key properties of 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one?
3-amino-1-(2-bromo-4-methyl-5-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 3-amino-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 113456305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).