1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile

C15H13BrN2O2 — CID 107072990

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(Cn2c(C)ccc(C#N)c2=O)cc1Br
InChIInChI=1S/C15H13BrN2O2/c1-10-3-5-12(8-17)15(19)18(10)9-11-4-6-14(20-2)13(16)7-11/h3-7H,9H2,1-2H3
InChIKeyIHFBNDJHEOOWQJ-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.85
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile

1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 107072990) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
PubChem CID107072990
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(Cn2c(C)ccc(C#N)c2=O)cc1Br
InChIInChI=1S/C15H13BrN2O2/c1-10-3-5-12(8-17)15(19)18(10)9-11-4-6-14(20-2)13(16)7-11/h3-7H,9H2,1-2H3
InChIKeyIHFBNDJHEOOWQJ-UHFFFAOYSA-N
XLogP2.85
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54970751
1-[(2-cyano-4-pyridinyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072766
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
CID 65344320
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]indole-4-carbonitrile
CID 107918956
1-[(2,6-difluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072777
1-[(2-chloro-4-methylphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072981
1-[(4-fluoro-2-methylphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072773
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
CID 107103957
1-ethyl-6-(4-methoxy-3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82517340
1-[2-(4-bromophenoxy)ethyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072852

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile (CID 107072990) is 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile is COc1ccc(Cn2c(C)ccc(C#N)c2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is IHFBNDJHEOOWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-10-3-5-12(8-17)15(19)18(10)9-11-4-6-14(20-2)13(16)7-11/h3-7H,9H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile?
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 333.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 107072990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).