6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one

C12H10BrFINO — CID 153450353

IUPAC6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one
SMILESCN1C(=O)C(I)CC=C1c1c(F)cccc1Br
InChIInChI=1S/C12H10BrFINO/c1-16-10(6-5-9(15)12(16)17)11-7(13)3-2-4-8(11)14/h2-4,6,9H,5H2,1H3
InChIKeyKBBSFVQYYNMKGN-UHFFFAOYSA-N
MW410.02 g/mol
LogP3.59
Rot. Bonds1

About 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one

6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one (PubChem CID 153450353) has the molecular formula C12H10BrFINO and a molecular weight of 410.02 g/mol. Its IUPAC name is 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one
PubChem CID153450353
Molecular FormulaC12H10BrFINO
Molecular Weight410.02 g/mol
Exact Mass408.90
IUPAC Name6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one
SMILESCN1C(=O)C(I)CC=C1c1c(F)cccc1Br
InChIInChI=1S/C12H10BrFINO/c1-16-10(6-5-9(15)12(16)17)11-7(13)3-2-4-8(11)14/h2-4,6,9H,5H2,1H3
InChIKeyKBBSFVQYYNMKGN-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.02
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one?
The IUPAC name of 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one (CID 153450353) is 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one is CN1C(=O)C(I)CC=C1c1c(F)cccc1Br.
What is the InChIKey of 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one?
The InChIKey is KBBSFVQYYNMKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFINO/c1-16-10(6-5-9(15)12(16)17)11-7(13)3-2-4-8(11)14/h2-4,6,9H,5H2,1H3.
What are the key properties of 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one?
6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one has a molecular weight of 410.02 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-6-fluorophenyl)-3-iodo-1-methyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153450353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).