3-(6-ethoxypyridazin-4-yl)benzonitrile

C13H11N3O — CID 11629964

IUPAC3-(6-ethoxypyridazin-4-yl)benzonitrile
SMILESCCOc1cc(-c2cccc(C#N)c2)cnn1
InChIInChI=1S/C13H11N3O/c1-2-17-13-7-12(9-15-16-13)11-5-3-4-10(6-11)8-14/h3-7,9H,2H2,1H3
InChIKeySRSOXFDMBKXWTF-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.41
Rot. Bonds3

About 3-(6-ethoxypyridazin-4-yl)benzonitrile

3-(6-ethoxypyridazin-4-yl)benzonitrile (PubChem CID 11629964) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-(6-ethoxypyridazin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-ethoxypyridazin-4-yl)benzonitrile
PubChem CID11629964
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3-(6-ethoxypyridazin-4-yl)benzonitrile
SMILESCCOc1cc(-c2cccc(C#N)c2)cnn1
InChIInChI=1S/C13H11N3O/c1-2-17-13-7-12(9-15-16-13)11-5-3-4-10(6-11)8-14/h3-7,9H,2H2,1H3
InChIKeySRSOXFDMBKXWTF-UHFFFAOYSA-N
XLogP2.41
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-ethoxypyridazin-4-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

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxypyridazin-4-yl)benzonitrile?
The IUPAC name of 3-(6-ethoxypyridazin-4-yl)benzonitrile (CID 11629964) is 3-(6-ethoxypyridazin-4-yl)benzonitrile.
What is the SMILES notation for 3-(6-ethoxypyridazin-4-yl)benzonitrile?
The canonical SMILES for 3-(6-ethoxypyridazin-4-yl)benzonitrile is CCOc1cc(-c2cccc(C#N)c2)cnn1.
What is the InChIKey of 3-(6-ethoxypyridazin-4-yl)benzonitrile?
The InChIKey is SRSOXFDMBKXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-2-17-13-7-12(9-15-16-13)11-5-3-4-10(6-11)8-14/h3-7,9H,2H2,1H3.
What are the key properties of 3-(6-ethoxypyridazin-4-yl)benzonitrile?
3-(6-ethoxypyridazin-4-yl)benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxypyridazin-4-yl)benzonitrile is sourced from PubChem (CID 11629964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).