3-ethenoxy-4-methoxybenzonitrile

C10H9NO2 — CID 45091196

IUPAC3-ethenoxy-4-methoxybenzonitrile
SMILESC=COc1cc(C#N)ccc1OC
InChIInChI=1S/C10H9NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h3-6H,1H2,2H3
InChIKeyIWRSXFWZPBVCKS-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.09
Rot. Bonds3

About 3-ethenoxy-4-methoxybenzonitrile

3-ethenoxy-4-methoxybenzonitrile (PubChem CID 45091196) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-ethenoxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-ethenoxy-4-methoxybenzonitrile
PubChem CID45091196
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-ethenoxy-4-methoxybenzonitrile
SMILESC=COc1cc(C#N)ccc1OC
InChIInChI=1S/C10H9NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h3-6H,1H2,2H3
InChIKeyIWRSXFWZPBVCKS-UHFFFAOYSA-N
XLogP2.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-ethenoxy-4-methoxybenzonitrile 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-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-methoxy-3-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20985770
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
3-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 20991956
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
2-(4-ethenoxy-3-methoxyphenyl)acetonitrile
CID 123266381
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-methoxy-3-(pyridin-2-ylmethoxy)benzonitrile
CID 117053030
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
CID 154720947

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-4-methoxybenzonitrile?
The IUPAC name of 3-ethenoxy-4-methoxybenzonitrile (CID 45091196) is 3-ethenoxy-4-methoxybenzonitrile.
What is the SMILES notation for 3-ethenoxy-4-methoxybenzonitrile?
The canonical SMILES for 3-ethenoxy-4-methoxybenzonitrile is C=COc1cc(C#N)ccc1OC.
What is the InChIKey of 3-ethenoxy-4-methoxybenzonitrile?
The InChIKey is IWRSXFWZPBVCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h3-6H,1H2,2H3.
What are the key properties of 3-ethenoxy-4-methoxybenzonitrile?
3-ethenoxy-4-methoxybenzonitrile has a molecular weight of 175.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-4-methoxybenzonitrile is sourced from PubChem (CID 45091196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).