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

C15H14BrNO3 — CID 114760634

IUPAC1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
SMILESCOc1ccc(C(C)=O)cc1Cn1cccc(Br)c1=O
InChIInChI=1S/C15H14BrNO3/c1-10(18)11-5-6-14(20-2)12(8-11)9-17-7-3-4-13(16)15(17)19/h3-8H,9H2,1-2H3
InChIKeyQBJDZYUJXUGZGN-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.87
Rot. Bonds4

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

1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one (PubChem CID 114760634) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one.

Molecular Properties

Compound Name1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
PubChem CID114760634
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
SMILESCOc1ccc(C(C)=O)cc1Cn1cccc(Br)c1=O
InChIInChI=1S/C15H14BrNO3/c1-10(18)11-5-6-14(20-2)12(8-11)9-17-7-3-4-13(16)15(17)19/h3-8H,9H2,1-2H3
InChIKeyQBJDZYUJXUGZGN-UHFFFAOYSA-N
XLogP2.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 80580041
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CID 80579970
3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(2-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 4034522
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1-[(5-acetyl-2-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79179153
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]ethyl]pyridin-2-one
CID 167849118
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
5-[(5-acetyl-2-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 2445448
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CID 62019174

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one?
The IUPAC name of 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one (CID 114760634) is 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one.
What is the SMILES notation for 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one?
The canonical SMILES for 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one is COc1ccc(C(C)=O)cc1Cn1cccc(Br)c1=O.
What is the InChIKey of 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one?
The InChIKey is QBJDZYUJXUGZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-10(18)11-5-6-14(20-2)12(8-11)9-17-7-3-4-13(16)15(17)19/h3-8H,9H2,1-2H3.
What are the key properties of 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one?
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one has a molecular weight of 336.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one is sourced from PubChem (CID 114760634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).