4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile

C17H17N2O3+ — CID 101423076

IUPAC4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile
SMILESCOCOc1cc[n+](CC(=O)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C17H17N2O3/c1-13-9-16(22-12-21-2)7-8-19(13)11-17(20)15-5-3-14(10-18)4-6-15/h3-9H,11-12H2,1-2H3/q+1
InChIKeyLUTJDCQTRYCRLG-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.02
Rot. Bonds6

About 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile

4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile (PubChem CID 101423076) has the molecular formula C17H17N2O3+ and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile
PubChem CID101423076
Molecular FormulaC17H17N2O3+
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile
SMILESCOCOc1cc[n+](CC(=O)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C17H17N2O3/c1-13-9-16(22-12-21-2)7-8-19(13)11-17(20)15-5-3-14(10-18)4-6-15/h3-9H,11-12H2,1-2H3/q+1
InChIKeyLUTJDCQTRYCRLG-UHFFFAOYSA-N
XLogP2.02
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]benzonitrile
CID 57430908
4-[7-(methoxymethoxy)indolizine-3-carbonyl]benzonitrile
CID 86253004
4-[2-(2-chloropyrazin-1-ium-1-yl)acetyl]benzonitrile chloride
CID 88820187
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
1-[2-oxo-2-(4-propan-2-yloxyphenyl)ethyl]pyridin-1-ium-4-carbonitrile chloride
CID 88819498
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
2-hydroxy-1-[3-(methoxymethoxy)phenyl]ethanone
CID 140768864
4-(2-dimethoxyphosphorylacetyl)benzonitrile
CID 132542242
4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
CID 62030810
1-[2-(4-tert-butylphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile
CID 88820015
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568020

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile (CID 101423076) is 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile is COCOc1cc[n+](CC(=O)c2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile?
The InChIKey is LUTJDCQTRYCRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O3/c1-13-9-16(22-12-21-2)7-8-19(13)11-17(20)15-5-3-14(10-18)4-6-15/h3-9H,11-12H2,1-2H3/q+1.
What are the key properties of 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile?
4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile has a molecular weight of 297.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(methoxymethoxy)-2-methylpyridin-1-ium-1-yl]acetyl]benzonitrile is sourced from PubChem (CID 101423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).