3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile

C13H15NO2 — CID 114481616

IUPAC3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
SMILESCc1cc(C#N)ccc1COC1CCOC1
InChIInChI=1S/C13H15NO2/c1-10-6-11(7-14)2-3-12(10)8-16-13-4-5-15-9-13/h2-3,6,13H,4-5,8-9H2,1H3
InChIKeyPJWACSDZTUVNTI-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.17
Rot. Bonds3

About 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile

3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile (PubChem CID 114481616) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
PubChem CID114481616
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
SMILESCc1cc(C#N)ccc1COC1CCOC1
InChIInChI=1S/C13H15NO2/c1-10-6-11(7-14)2-3-12(10)8-16-13-4-5-15-9-13/h2-3,6,13H,4-5,8-9H2,1H3
InChIKeyPJWACSDZTUVNTI-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile
CID 114480582
3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
CID 102665988
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
N'-hydroxy-3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
CID 114483290
3-methyl-4-(oxolan-3-yloxymethyl)benzenecarboximidamide
CID 114483792
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
3-(oxolan-3-yloxymethyl)pyridine-2-carbonitrile
CID 55219086
4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138
3-methyl-4-(piperidin-3-ylmethoxymethyl)benzonitrile
CID 114484471
3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 122133808
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile (CID 114481616) is 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile is Cc1cc(C#N)ccc1COC1CCOC1.
What is the InChIKey of 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile?
The InChIKey is PJWACSDZTUVNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10-6-11(7-14)2-3-12(10)8-16-13-4-5-15-9-13/h2-3,6,13H,4-5,8-9H2,1H3.
What are the key properties of 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile?
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile is sourced from PubChem (CID 114481616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).