1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one

C13H12BrNO2 — CID 55127426

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
SMILESCOc1ccc(Cn2ccc(=O)cc2)cc1Br
InChIInChI=1S/C13H12BrNO2/c1-17-13-3-2-10(8-12(13)14)9-15-6-4-11(16)5-7-15/h2-8H,9H2,1H3
InChIKeyLKKONKSKBPSRRF-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.67
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one

1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one (PubChem CID 55127426) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
PubChem CID55127426
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
SMILESCOc1ccc(Cn2ccc(=O)cc2)cc1Br
InChIInChI=1S/C13H12BrNO2/c1-17-13-3-2-10(8-12(13)14)9-15-6-4-11(16)5-7-15/h2-8H,9H2,1H3
InChIKeyLKKONKSKBPSRRF-UHFFFAOYSA-N
XLogP2.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901962
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54970751
[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79103220
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8627201
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
CID 123586033
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64872857
4-[(3-bromo-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745328

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one (CID 55127426) is 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one is COc1ccc(Cn2ccc(=O)cc2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one?
The InChIKey is LKKONKSKBPSRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-17-13-3-2-10(8-12(13)14)9-15-6-4-11(16)5-7-15/h2-8H,9H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one?
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one has a molecular weight of 294.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one is sourced from PubChem (CID 55127426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).