1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one

C13H15BrN2O — CID 168684699

IUPAC1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(C)c(Br)cc2N)C1
InChIInChI=1S/C13H15BrN2O/c1-3-9-5-13(17)16(7-9)12-4-8(2)10(14)6-11(12)15/h3-4,6,9H,1,5,7,15H2,2H3
InChIKeyLIXAWWSTZWVJGQ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.88
Rot. Bonds2

About 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one

1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684699) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684699
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(C)c(Br)cc2N)C1
InChIInChI=1S/C13H15BrN2O/c1-3-9-5-13(17)16(7-9)12-4-8(2)10(14)6-11(12)15/h3-4,6,9H,1,5,7,15H2,2H3
InChIKeyLIXAWWSTZWVJGQ-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684664
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
1-(5-amino-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684817
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(2,5-difluoro-4-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684654
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005
1-(4,5-dimethoxy-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684671
4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696736
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one (CID 168684699) is 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(C)c(Br)cc2N)C1.
What is the InChIKey of 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is LIXAWWSTZWVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-3-9-5-13(17)16(7-9)12-4-8(2)10(14)6-11(12)15/h3-4,6,9H,1,5,7,15H2,2H3.
What are the key properties of 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one?
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 295.18 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).