1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one

C13H10BrFINO — CID 79785668

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
SMILESCc1cc(=O)n(Cc2ccc(F)c(Br)c2)cc1I
InChIInChI=1S/C13H10BrFINO/c1-8-4-13(18)17(7-12(8)16)6-9-2-3-11(15)10(14)5-9/h2-5,7H,6H2,1H3
InChIKeyIKRYAUMFAGHGRH-UHFFFAOYSA-N
MW422.04 g/mol
LogP3.71
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one

1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one (PubChem CID 79785668) has the molecular formula C13H10BrFINO and a molecular weight of 422.04 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
PubChem CID79785668
Molecular FormulaC13H10BrFINO
Molecular Weight422.04 g/mol
Exact Mass420.90
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
SMILESCc1cc(=O)n(Cc2ccc(F)c(Br)c2)cc1I
InChIInChI=1S/C13H10BrFINO/c1-8-4-13(18)17(7-12(8)16)6-9-2-3-11(15)10(14)5-9/h2-5,7H,6H2,1H3
InChIKeyIKRYAUMFAGHGRH-UHFFFAOYSA-N
XLogP3.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 106270643
1-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784539
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79785357
5-iodo-4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 79785574
1-[(3-bromo-4-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902406
5-bromo-1-[(3-fluoro-4-methylphenyl)methyl]pyridin-2-one
CID 155295102
[1-[(3-bromo-4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
CID 145311791
1-[(2,6-dichlorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784826
5-amino-1-[(4-bromophenyl)methyl]-4-methylpyridin-2-one
CID 79355957
5-iodo-4-methyl-1-(2-phenylethyl)pyridin-2-one
CID 79784246
1-[(3-bromo-4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 54971038
1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 81337621

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one (CID 79785668) is 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one is Cc1cc(=O)n(Cc2ccc(F)c(Br)c2)cc1I.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
The InChIKey is IKRYAUMFAGHGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFINO/c1-8-4-13(18)17(7-12(8)16)6-9-2-3-11(15)10(14)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one?
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one has a molecular weight of 422.04 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one is sourced from PubChem (CID 79785668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).