3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

C14H9IN2O — CID 80525341

IUPAC3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(I)cc1)c1ccncc1
InChIInChI=1S/C14H9IN2O/c15-12-3-1-11(2-4-12)14(18)13(9-16)10-5-7-17-8-6-10/h1-8,13H
InChIKeyFXQOFKPTPRCUOG-UHFFFAOYSA-N
MW348.14 g/mol
LogP3.18
Rot. Bonds3

About 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile

3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80525341) has the molecular formula C14H9IN2O and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80525341
Molecular FormulaC14H9IN2O
Molecular Weight348.14 g/mol
Exact Mass347.98
IUPAC Name3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESN#CC(C(=O)c1ccc(I)cc1)c1ccncc1
InChIInChI=1S/C14H9IN2O/c15-12-3-1-11(2-4-12)14(18)13(9-16)10-5-7-17-8-6-10/h1-8,13H
InChIKeyFXQOFKPTPRCUOG-UHFFFAOYSA-N
XLogP3.18
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
2-(4-iodobenzoyl)propanedinitrile
CID 112732100
3-(3-nitrophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525328
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
3-oxo-2-pyridin-4-yl-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 80525210
2-(4-fluorophenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693426
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
3-(2,2-dimethylcyclopropyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 107001689

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80525341) is 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is N#CC(C(=O)c1ccc(I)cc1)c1ccncc1.
What is the InChIKey of 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is FXQOFKPTPRCUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O/c15-12-3-1-11(2-4-12)14(18)13(9-16)10-5-7-17-8-6-10/h1-8,13H.
What are the key properties of 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile has a molecular weight of 348.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is sourced from PubChem (CID 80525341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).