1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile

C20H15N2O+ — CID 101335610

IUPAC1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile
SMILESN#Cc1cc[n+](C(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H15N2O/c21-15-16-11-13-22(14-12-16)19(17-7-3-1-4-8-17)20(23)18-9-5-2-6-10-18/h1-14,19H/q+1
InChIKeyMGZHPSSXPBZJMW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.32
Rot. Bonds4

About 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile

1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile (PubChem CID 101335610) has the molecular formula C20H15N2O+ and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile
PubChem CID101335610
Molecular FormulaC20H15N2O+
Molecular Weight299.35 g/mol
Exact Mass299.12
IUPAC Name1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile
SMILESN#Cc1cc[n+](C(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H15N2O/c21-15-16-11-13-22(14-12-16)19(17-7-3-1-4-8-17)20(23)18-9-5-2-6-10-18/h1-14,19H/q+1
InChIKeyMGZHPSSXPBZJMW-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

(2-oxo-1,2-diphenylethyl) 2-(4-cyanophenoxy)acetate
CID 23990439
3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
CID 13223976
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
4-(2-methyl-1,4-dioxo-1-phenylhexan-3-yl)benzonitrile
CID 70608010
bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
2-benzoyl-3-chloro-3-phenylpropanenitrile
CID 135049757
3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
CID 102107128
4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
CID 62030456
2-hydroxy-1,2-diphenylethanone
CID 159399559
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
4-cyano-N-[cyano(phenyl)methyl]benzamide
CID 60659354
(2S)-2-[(4-cyanobenzoyl)amino]-2-phenylacetic acid
CID 30112923

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile (CID 101335610) is 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile is N#Cc1cc[n+](C(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile?
The InChIKey is MGZHPSSXPBZJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O/c21-15-16-11-13-22(14-12-16)19(17-7-3-1-4-8-17)20(23)18-9-5-2-6-10-18/h1-14,19H/q+1.
What are the key properties of 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile?
1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile has a molecular weight of 299.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 101335610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).