4-(oxolan-2-ylmethoxymethyl)benzonitrile

C13H15NO2 — CID 24707627

IUPAC4-(oxolan-2-ylmethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCC2CCCO2)cc1
InChIInChI=1S/C13H15NO2/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13H,1-2,7,9-10H2
InChIKeyWKBVSADPTWKIMZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.25
Rot. Bonds4

About 4-(oxolan-2-ylmethoxymethyl)benzonitrile

4-(oxolan-2-ylmethoxymethyl)benzonitrile (PubChem CID 24707627) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(oxolan-2-ylmethoxymethyl)benzonitrile
PubChem CID24707627
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(oxolan-2-ylmethoxymethyl)benzonitrile
SMILESN#Cc1ccc(COCC2CCCO2)cc1
InChIInChI=1S/C13H15NO2/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13H,1-2,7,9-10H2
InChIKeyWKBVSADPTWKIMZ-UHFFFAOYSA-N
XLogP2.25
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
CID 97294037
4-(cyclopentylmethoxymethyl)benzonitrile
CID 66323484
2-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24702281
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
CID 43798900
N-[2-[4-(oxolan-2-ylmethoxymethyl)phenyl]ethyl]propan-2-amine
CID 105349489
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
5-[[3-(oxan-2-ylmethoxymethyl)anilino]methyl]thiophene-3-carbonitrile
CID 75430382
N-[(4-cyanophenyl)methyl]-1-(oxolan-2-yl)methanesulfonamide
CID 62733317
3-(oxolan-2-ylmethoxymethyl)pyridine-2-carbonitrile
CID 62920439

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethoxymethyl)benzonitrile?
The IUPAC name of 4-(oxolan-2-ylmethoxymethyl)benzonitrile (CID 24707627) is 4-(oxolan-2-ylmethoxymethyl)benzonitrile.
What is the SMILES notation for 4-(oxolan-2-ylmethoxymethyl)benzonitrile?
The canonical SMILES for 4-(oxolan-2-ylmethoxymethyl)benzonitrile is N#Cc1ccc(COCC2CCCO2)cc1.
What is the InChIKey of 4-(oxolan-2-ylmethoxymethyl)benzonitrile?
The InChIKey is WKBVSADPTWKIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c14-8-11-3-5-12(6-4-11)9-15-10-13-2-1-7-16-13/h3-6,13H,1-2,7,9-10H2.
What are the key properties of 4-(oxolan-2-ylmethoxymethyl)benzonitrile?
4-(oxolan-2-ylmethoxymethyl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethoxymethyl)benzonitrile is sourced from PubChem (CID 24707627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).