1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile

C18H19N2O+ — CID 88820015

IUPAC1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19N2O/c1-18(2,3)16-6-4-15(5-7-16)17(21)13-20-10-8-14(12-19)9-11-20/h4-11H,13H2,1-3H3/q+1
InChIKeyJUMLKRGVCGGFGD-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.03
Rot. Bonds3

About 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile

1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile (PubChem CID 88820015) has the molecular formula C18H19N2O+ and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
PubChem CID88820015
Molecular FormulaC18H19N2O+
Molecular Weight279.36 g/mol
Exact Mass279.15
IUPAC Name1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H19N2O/c1-18(2,3)16-6-4-15(5-7-16)17(21)13-20-10-8-14(12-19)9-11-20/h4-11H,13H2,1-3H3/q+1
InChIKeyJUMLKRGVCGGFGD-UHFFFAOYSA-N
XLogP3.03
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.03
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

1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride
CID 88819498
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 118027484
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
4-(2-pyrazin-1-ium-1-ylacetyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738476
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile (CID 88820015) is 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile is CC(C)(C)c1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile?
The InChIKey is JUMLKRGVCGGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O/c1-18(2,3)16-6-4-15(5-7-16)17(21)13-20-10-8-14(12-19)9-11-20/h4-11H,13H2,1-3H3/q+1.
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile?
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile is sourced from PubChem (CID 88820015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).