1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one

C13H13BrN2O — CID 168501268

IUPAC1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Br)cc(C)c2N)C1
InChIInChI=1S/C13H13BrN2O/c1-3-9-5-12(17)16(7-9)11-6-10(14)4-8(2)13(11)15/h1,4,6,9H,5,7,15H2,2H3
InChIKeyGMJXFTJTUBTPFC-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.33
Rot. Bonds1

About 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one

1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501268) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501268
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Br)cc(C)c2N)C1
InChIInChI=1S/C13H13BrN2O/c1-3-9-5-12(17)16(7-9)11-6-10(14)4-8(2)13(11)15/h1,4,6,9H,5,7,15H2,2H3
InChIKeyGMJXFTJTUBTPFC-UHFFFAOYSA-N
XLogP2.33
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696923
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168501213
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one
CID 168688113
1-(2-amino-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696812
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502675

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one (CID 168501268) is 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Br)cc(C)c2N)C1.
What is the InChIKey of 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is GMJXFTJTUBTPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-3-9-5-12(17)16(7-9)11-6-10(14)4-8(2)13(11)15/h1,4,6,9H,5,7,15H2,2H3.
What are the key properties of 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one?
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 293.16 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).