1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine

C14H15I2NO — CID 159203713

IUPAC1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine
SMILESCC(=O)N1C=CC(c2ccc(C)cc2)C=C1.II
InChIInChI=1S/C14H15NO.I2/c1-11-3-5-13(6-4-11)14-7-9-15(10-8-14)12(2)16;1-2/h3-10,14H,1-2H3;
InChIKeyKPPLZQZAQORWSW-UHFFFAOYSA-N
MW467.09 g/mol
LogP4.74
Rot. Bonds1

About 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine

1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine (PubChem CID 159203713) has the molecular formula C14H15I2NO and a molecular weight of 467.09 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine
PubChem CID159203713
Molecular FormulaC14H15I2NO
Molecular Weight467.09 g/mol
Exact Mass466.92
IUPAC Name1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine
SMILESCC(=O)N1C=CC(c2ccc(C)cc2)C=C1.II
InChIInChI=1S/C14H15NO.I2/c1-11-3-5-13(6-4-11)14-7-9-15(10-8-14)12(2)16;1-2/h3-10,14H,1-2H3;
InChIKeyKPPLZQZAQORWSW-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.09
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate
CID 134933594
tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate
CID 139957958
2-phenyl-1-(4-phenyl-4H-pyridin-1-yl)ethanone
CID 20741879
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
carbonic acid;1,4-xylene
CID 89415214
1-[(1R,2S)-2-(4-methylphenyl)cyclopropyl]ethanone
CID 39057983
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[(1R,4R,5R)-5-(4-methylphenyl)-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 164585322
6-(4-methylphenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154129475
1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767376
2-[4-[1,3-bis(4-methylphenyl)imidazolidin-2-yl]phenyl]-1,3-bis(4-methylphenyl)imidazolidine
CID 21231913
5-(4-methylphenyl)-5H-pyrimidin-2-one
CID 75973825

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine?
The IUPAC name of 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine (CID 159203713) is 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine.
What is the SMILES notation for 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine?
The canonical SMILES for 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine is CC(=O)N1C=CC(c2ccc(C)cc2)C=C1.II.
What is the InChIKey of 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine?
The InChIKey is KPPLZQZAQORWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.I2/c1-11-3-5-13(6-4-11)14-7-9-15(10-8-14)12(2)16;1-2/h3-10,14H,1-2H3;.
What are the key properties of 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine?
1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine has a molecular weight of 467.09 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine is sourced from PubChem (CID 159203713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).