4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile

C20H15N2O+ — CID 8858902

IUPAC4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C20H15N2O/c21-14-16-6-8-17(9-7-16)15-22-12-10-19(11-13-22)20(23)18-4-2-1-3-5-18/h1-13H,15H2/q+1
InChIKeyGWLHSMOHHFNIJU-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.13
Rot. Bonds4

About 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile (PubChem CID 8858902) has the molecular formula C20H15N2O+ and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
PubChem CID8858902
Molecular FormulaC20H15N2O+
Molecular Weight299.35 g/mol
Exact Mass299.12
IUPAC Name4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C20H15N2O/c21-14-16-6-8-17(9-7-16)15-22-12-10-19(11-13-22)20(23)18-4-2-1-3-5-18/h1-13H,15H2/q+1
InChIKeyGWLHSMOHHFNIJU-UHFFFAOYSA-N
XLogP3.13
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]-3-fluorobenzonitrile
CID 51111662
4-[(4-benzylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8860240
4-(isoquinolin-2-ium-2-ylmethyl)benzonitrile
CID 8829190
phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide
CID 10841187
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
phenyl(pyridin-4-yl)methanone;pyridine-4-carbonitrile
CID 67912656
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
2-(4-benzoylphenyl)acetonitrile
CID 12827846
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
4-[[2,4-dibenzoyl-5-[(4-methoxyphenyl)methoxy]phenoxy]methyl]benzonitrile
CID 10325338
N-[(4-cyanophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 110473207

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile (CID 8858902) is 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile is N#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile?
The InChIKey is GWLHSMOHHFNIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O/c21-14-16-6-8-17(9-7-16)15-22-12-10-19(11-13-22)20(23)18-4-2-1-3-5-18/h1-13H,15H2/q+1.
What are the key properties of 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile?
4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile has a molecular weight of 299.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile is sourced from PubChem (CID 8858902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).