1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one

C13H13BrN2O2 — CID 28510606

IUPAC1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one
SMILESCOc1ccc(Cn2cc(Br)ccc2=O)cc1N
InChIInChI=1S/C13H13BrN2O2/c1-18-12-4-2-9(6-11(12)15)7-16-8-10(14)3-5-13(16)17/h2-6,8H,7,15H2,1H3
InChIKeyOTMJFJSUPOEZFY-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.25
Rot. Bonds3

About 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one

1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one (PubChem CID 28510606) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one.

Molecular Properties

Compound Name1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one
PubChem CID28510606
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one
SMILESCOc1ccc(Cn2cc(Br)ccc2=O)cc1N
InChIInChI=1S/C13H13BrN2O2/c1-18-12-4-2-9(6-11(12)15)7-16-8-10(14)3-5-13(16)17/h2-6,8H,7,15H2,1H3
InChIKeyOTMJFJSUPOEZFY-UHFFFAOYSA-N
XLogP2.25
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-4-methoxyphenyl)methyl]pyridin-2-one
CID 43111801
5-amino-1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyridin-2-one
CID 79355225
1-[(3-bromo-4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 60673927
5-bromo-1-[(3-fluoro-4-methylphenyl)methyl]pyridin-2-one
CID 155295102
5-bromo-1-[(4-iodophenyl)methyl]pyridin-2-one
CID 66289934
5-amino-1-[(4-bromophenyl)methyl]-4-methylpyridin-2-one
CID 79355957
1-benzyl-5-bromopyridin-2-one
CID 15395936
5-bromo-1-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-one
CID 102794540
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
3-[(3-amino-4-methoxyphenyl)methyl]-5-bromo-2-methylpyrimidin-4-one
CID 66308369
methyl 1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 10638143
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylpiperidine-2,6-dione
CID 62932933

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one?
The IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one (CID 28510606) is 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one.
What is the SMILES notation for 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one?
The canonical SMILES for 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one is COc1ccc(Cn2cc(Br)ccc2=O)cc1N.
What is the InChIKey of 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one?
The InChIKey is OTMJFJSUPOEZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-18-12-4-2-9(6-11(12)15)7-16-8-10(14)3-5-13(16)17/h2-6,8H,7,15H2,1H3.
What are the key properties of 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one?
1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one has a molecular weight of 309.16 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methoxyphenyl)methyl]-5-bromopyridin-2-one is sourced from PubChem (CID 28510606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).