4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile

C15H17NO3 — CID 43798900

IUPAC4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCC2CCCCO2)cc1
InChIInChI=1S/C15H17NO3/c16-9-12-4-6-13(7-5-12)15(17)11-18-10-14-3-1-2-8-19-14/h4-7,14H,1-3,8,10-11H2
InChIKeyCKXPLNFIMZFVHL-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.33
Rot. Bonds5

About 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile

4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile (PubChem CID 43798900) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
PubChem CID43798900
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCC2CCCCO2)cc1
InChIInChI=1S/C15H17NO3/c16-9-12-4-6-13(7-5-12)15(17)11-18-10-14-3-1-2-8-19-14/h4-7,14H,1-3,8,10-11H2
InChIKeyCKXPLNFIMZFVHL-UHFFFAOYSA-N
XLogP2.33
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-nitrophenyl)-2-(oxan-2-ylmethoxy)ethanone
CID 43798938
1-(4-ethoxyphenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798299
1-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798272
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
CID 106203248
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
N-(4-cyanophenyl)-3-(oxan-2-yl)propanamide
CID 63939812
2-(4-cyanophenoxy)ethyl 4-(oxolan-2-ylmethoxy)benzoate
CID 46793890
N-[(3-cyanophenyl)methyl]-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 86868338
1-(oxolan-2-ylmethoxy)propan-2-one
CID 43798300
2-(4-cyanophenoxy)-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 51076291

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile (CID 43798900) is 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile is N#Cc1ccc(C(=O)COCC2CCCCO2)cc1.
What is the InChIKey of 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile?
The InChIKey is CKXPLNFIMZFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c16-9-12-4-6-13(7-5-12)15(17)11-18-10-14-3-1-2-8-19-14/h4-7,14H,1-3,8,10-11H2.
What are the key properties of 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile?
4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile is sourced from PubChem (CID 43798900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).