1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one

C13H12BrClN2O — CID 83130910

IUPAC1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2cc(Cl)ccc2N)c1=O
InChIInChI=1S/C13H12BrClN2O/c1-8-4-10(14)7-17(13(8)18)6-9-5-11(15)2-3-12(9)16/h2-5,7H,6,16H2,1H3
InChIKeyPLBMQVTXROUJJU-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.20
Rot. Bonds2

About 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one

1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one (PubChem CID 83130910) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
PubChem CID83130910
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2cc(Cl)ccc2N)c1=O
InChIInChI=1S/C13H12BrClN2O/c1-8-4-10(14)7-17(13(8)18)6-9-5-11(15)2-3-12(9)16/h2-5,7H,6,16H2,1H3
InChIKeyPLBMQVTXROUJJU-UHFFFAOYSA-N
XLogP3.20
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
The IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one (CID 83130910) is 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one.
What is the SMILES notation for 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
The canonical SMILES for 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one is Cc1cc(Br)cn(Cc2cc(Cl)ccc2N)c1=O.
What is the InChIKey of 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
The InChIKey is PLBMQVTXROUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-8-4-10(14)7-17(13(8)18)6-9-5-11(15)2-3-12(9)16/h2-5,7H,6,16H2,1H3.
What are the key properties of 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one?
1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one has a molecular weight of 327.61 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one is sourced from PubChem (CID 83130910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).