4-(oxan-4-yloxymethyl)benzonitrile

C13H15NO2 — CID 55139138

IUPAC4-(oxan-4-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C13H15NO2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2
InChIKeyBPPZPNUUACRWMG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.25
Rot. Bonds3

About 4-(oxan-4-yloxymethyl)benzonitrile

4-(oxan-4-yloxymethyl)benzonitrile (PubChem CID 55139138) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(oxan-4-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(oxan-4-yloxymethyl)benzonitrile
PubChem CID55139138
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(oxan-4-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C13H15NO2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2
InChIKeyBPPZPNUUACRWMG-UHFFFAOYSA-N
XLogP2.25
TPSA42.25 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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 168763654
CID 168763654
4-phenylmethoxyoxane
CID 66554133
2-[4-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 105344934
N'-hydroxy-4-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 59504749
3-[4-(oxolan-3-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 55212355
3-[(4-cyanophenyl)methoxy]cyclobutane-1-carboxylic acid
CID 58557319
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
4-(oxan-4-ylsulfinylmethyl)benzonitrile
CID 64690523
4-(oxan-4-ylamino)benzonitrile
CID 43608433
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yloxymethyl)benzonitrile?
The IUPAC name of 4-(oxan-4-yloxymethyl)benzonitrile (CID 55139138) is 4-(oxan-4-yloxymethyl)benzonitrile.
What is the SMILES notation for 4-(oxan-4-yloxymethyl)benzonitrile?
The canonical SMILES for 4-(oxan-4-yloxymethyl)benzonitrile is N#Cc1ccc(COC2CCOCC2)cc1.
What is the InChIKey of 4-(oxan-4-yloxymethyl)benzonitrile?
The InChIKey is BPPZPNUUACRWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13/h1-4,13H,5-8,10H2.
What are the key properties of 4-(oxan-4-yloxymethyl)benzonitrile?
4-(oxan-4-yloxymethyl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yloxymethyl)benzonitrile is sourced from PubChem (CID 55139138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).