1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride

C17H17ClN2O2 — CID 88819498

IUPAC1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride
SMILESCC(C)Oc1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1.[Cl-]
InChIInChI=1S/C17H17N2O2.ClH/c1-13(2)21-16-5-3-15(4-6-16)17(20)12-19-9-7-14(11-18)8-10-19;/h3-10,13H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyDGBCFZIHOPQYGX-UHFFFAOYSA-M
MW316.79 g/mol
LogP-0.48
Rot. Bonds5

About 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride

1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride (PubChem CID 88819498) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride.

Molecular Properties

Compound Name1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride
PubChem CID88819498
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride
SMILESCC(C)Oc1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1.[Cl-]
InChIInChI=1S/C17H17N2O2.ClH/c1-13(2)21-16-5-3-15(4-6-16)17(20)12-19-9-7-14(11-18)8-10-19;/h3-10,13H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyDGBCFZIHOPQYGX-UHFFFAOYSA-M
XLogP-0.48
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
CID 139735864
4-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 82341479
dimethyl-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]sulfanium
CID 139727794
3-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 81463114
N-cyano-4-propan-2-yloxybenzamide
CID 54281235
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride?
The IUPAC name of 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride (CID 88819498) is 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride.
What is the SMILES notation for 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride?
The canonical SMILES for 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride is CC(C)Oc1ccc(C(=O)C[n+]2ccc(C#N)cc2)cc1.[Cl-].
What is the InChIKey of 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride?
The InChIKey is DGBCFZIHOPQYGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N2O2.ClH/c1-13(2)21-16-5-3-15(4-6-16)17(20)12-19-9-7-14(11-18)8-10-19;/h3-10,13H,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride?
1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride has a molecular weight of 316.79 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride is sourced from PubChem (CID 88819498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).