4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile

C11H11NO2 — CID 107657547

IUPAC4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
SMILESCc1ccc(C#N)cc1OCC1CO1
InChIInChI=1S/C11H11NO2/c1-8-2-3-9(5-12)4-11(8)14-7-10-6-13-10/h2-4,10H,6-7H2,1H3
InChIKeyJFJTYFVXWPKGDQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.64
Rot. Bonds3

About 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile

4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile (PubChem CID 107657547) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
PubChem CID107657547
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
SMILESCc1ccc(C#N)cc1OCC1CO1
InChIInChI=1S/C11H11NO2/c1-8-2-3-9(5-12)4-11(8)14-7-10-6-13-10/h2-4,10H,6-7H2,1H3
InChIKeyJFJTYFVXWPKGDQ-UHFFFAOYSA-N
XLogP1.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
4-methyl-3-(methylsulfanylmethoxy)benzonitrile
CID 131020707
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile
CID 142614105
3-aminooxy-4-methylbenzonitrile
CID 130500377
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
CID 59749252
CID 59749252
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?
The IUPAC name of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile (CID 107657547) is 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?
The canonical SMILES for 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile is Cc1ccc(C#N)cc1OCC1CO1.
What is the InChIKey of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?
The InChIKey is JFJTYFVXWPKGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-2-3-9(5-12)4-11(8)14-7-10-6-13-10/h2-4,10H,6-7H2,1H3.
What are the key properties of 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile?
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 107657547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).