4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile

C13H15NO2 — CID 43800326

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
SMILESCC(C)(C)OCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-9-12(15)11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3
InChIKeyQQDCWTBBZAXCCJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.56
Rot. Bonds3

About 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile

4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile (PubChem CID 43800326) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
PubChem CID43800326
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
SMILESCC(C)(C)OCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H15NO2/c1-13(2,3)16-9-12(15)11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3
InChIKeyQQDCWTBBZAXCCJ-UHFFFAOYSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
CID 82956291
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
CID 106203248
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
N-[(4-cyanophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]-N-propylacetamide
CID 115949755
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
CID 62030810
4-[2-(1-ethoxypropan-2-yloxy)acetyl]benzonitrile
CID 103489296
4-(2-dimethoxyphosphorylacetyl)benzonitrile
CID 132542242

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile (CID 43800326) is 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile is CC(C)(C)OCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile?
The InChIKey is QQDCWTBBZAXCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)16-9-12(15)11-6-4-10(8-14)5-7-11/h4-7H,9H2,1-3H3.
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile?
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile is sourced from PubChem (CID 43800326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).