5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one

C14H14INO2 — CID 58053893

IUPAC5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one
SMILESCC1CC(=O)C(I)=CN1CC(=O)c1ccccc1
InChIInChI=1S/C14H14INO2/c1-10-7-13(17)12(15)8-16(10)9-14(18)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyUQRJCKWRAFVXHX-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.81
Rot. Bonds3

About 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one

5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one (PubChem CID 58053893) has the molecular formula C14H14INO2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one
PubChem CID58053893
Molecular FormulaC14H14INO2
Molecular Weight355.18 g/mol
Exact Mass355.01
IUPAC Name5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one
SMILESCC1CC(=O)C(I)=CN1CC(=O)c1ccccc1
InChIInChI=1S/C14H14INO2/c1-10-7-13(17)12(15)8-16(10)9-14(18)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyUQRJCKWRAFVXHX-UHFFFAOYSA-N
XLogP2.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfinyl-1-phenacylazetidin-2-one
CID 18781970
1-phenacylpyrrolidine-2,5-dione
CID 717114
2-ethylsulfanyl-1-phenylethanone
CID 2776060
3-(2-methyl-2,3-dihydroindol-1-yl)-1-phenylpropan-1-one
CID 62613248
4-bromo-3-phenacyl-1,3-thiazolidin-2-one
CID 67846103
6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-phenylethanone
CID 63165103
1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
CID 18792641
1,3-diphenacyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73265092
1-phenyl-2-(2,4,6-trimethyl-4H-pyrimidin-3-yl)ethanone
CID 173195541
(3R,4S)-4-ethyl-1-phenacylpyrrolidine-3-carboxylic acid
CID 134296061
4,4-dimethyl-1-phenacylpyrrolidin-2-one
CID 176908615

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one?
The IUPAC name of 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one (CID 58053893) is 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one?
The canonical SMILES for 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one is CC1CC(=O)C(I)=CN1CC(=O)c1ccccc1.
What is the InChIKey of 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one?
The InChIKey is UQRJCKWRAFVXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO2/c1-10-7-13(17)12(15)8-16(10)9-14(18)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3.
What are the key properties of 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one?
5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one has a molecular weight of 355.18 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-1-phenacyl-2,3-dihydropyridin-4-one is sourced from PubChem (CID 58053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).