3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile

C12H13NO2 — CID 141283898

IUPAC3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile
SMILESCCc1c(C2CO2)ccc(C#N)c1OC
InChIInChI=1S/C12H13NO2/c1-3-9-10(11-7-15-11)5-4-8(6-13)12(9)14-2/h4-5,11H,3,7H2,1-2H3
InChIKeyCQHNZJBVJVFSQC-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.20
Rot. Bonds3

About 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile

3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile (PubChem CID 141283898) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile.

Molecular Properties

Compound Name3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile
PubChem CID141283898
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile
SMILESCCc1c(C2CO2)ccc(C#N)c1OC
InChIInChI=1S/C12H13NO2/c1-3-9-10(11-7-15-11)5-4-8(6-13)12(9)14-2/h4-5,11H,3,7H2,1-2H3
InChIKeyCQHNZJBVJVFSQC-UHFFFAOYSA-N
XLogP2.20
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-methoxy-4-(oxiran-2-yl)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-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560312
4-cyano-2-ethyl-3-methoxybenzoic acid
CID 118821974
2-methoxy-5-methyl-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560285
5-fluoro-2-methoxy-4-[(2R)-oxiran-2-yl]benzonitrile
CID 124560287
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2-ethyl-3-methoxybenzonitrile
CID 91882343
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
4-[2-[(3R,9aS)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]ethyl]-2-methoxy-3-methylbenzonitrile
CID 90350528
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
2-cyclopentyloxy-3,4-dimethoxybenzonitrile
CID 18470646
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile?
The IUPAC name of 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile (CID 141283898) is 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile.
What is the SMILES notation for 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile?
The canonical SMILES for 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile is CCc1c(C2CO2)ccc(C#N)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile?
The InChIKey is CQHNZJBVJVFSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-10(11-7-15-11)5-4-8(6-13)12(9)14-2/h4-5,11H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile?
3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-4-(oxiran-2-yl)benzonitrile is sourced from PubChem (CID 141283898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).