3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile

C19H13N4O+ — CID 3334614

IUPAC3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile
SMILESCc1ccc[n+](C(C(=O)c2ccccc2)C(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C19H13N4O/c1-14-6-5-9-23(13-14)18(17(12-22)16(10-20)11-21)19(24)15-7-3-2-4-8-15/h2-9,13,18H,1H3/q+1
InChIKeyJGZPJXYPPRBDBB-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.57
Rot. Bonds4

About 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile

3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile (PubChem CID 3334614) has the molecular formula C19H13N4O+ and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile
PubChem CID3334614
Molecular FormulaC19H13N4O+
Molecular Weight313.34 g/mol
Exact Mass313.11
IUPAC Name3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile
SMILESCc1ccc[n+](C(C(=O)c2ccccc2)C(C#N)=C(C#N)C#N)c1
InChIInChI=1S/C19H13N4O/c1-14-6-5-9-23(13-14)18(17(12-22)16(10-20)11-21)19(24)15-7-3-2-4-8-15/h2-9,13,18H,1H3/q+1
InChIKeyJGZPJXYPPRBDBB-UHFFFAOYSA-N
XLogP2.57
TPSA92.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile 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

2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione
CID 7119580
(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8653853
ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate
CID 44723257
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
diphenylmethanone;ethane;toluene
CID 157406780
(2S)-N-benzyl-3-(3,4-dimethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8715297
(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal
CID 134844372
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348
1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile
CID 101335610
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
(1-oxo-1-phenylpropan-2-yl) selenocyanate
CID 14114791

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile?
The IUPAC name of 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile (CID 3334614) is 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile.
What is the SMILES notation for 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile?
The canonical SMILES for 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile is Cc1ccc[n+](C(C(=O)c2ccccc2)C(C#N)=C(C#N)C#N)c1.
What is the InChIKey of 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile?
The InChIKey is JGZPJXYPPRBDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N4O/c1-14-6-5-9-23(13-14)18(17(12-22)16(10-20)11-21)19(24)15-7-3-2-4-8-15/h2-9,13,18H,1H3/q+1.
What are the key properties of 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile?
3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile has a molecular weight of 313.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile is sourced from PubChem (CID 3334614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).