4-(ethyliminomethyl)benzonitrile

C10H10N2 — CID 12927009

IUPAC4-(ethyliminomethyl)benzonitrile
SMILESCC/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C10H10N2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6,8H,2H2,1H3/b12-8+
InChIKeyDFTNJAOFLVFRAF-XYOKQWHBSA-N
MW158.20 g/mol
LogP2.00
Rot. Bonds2

About 4-(ethyliminomethyl)benzonitrile

4-(ethyliminomethyl)benzonitrile (PubChem CID 12927009) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-(ethyliminomethyl)benzonitrile.

Molecular Properties

Compound Name4-(ethyliminomethyl)benzonitrile
PubChem CID12927009
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name4-(ethyliminomethyl)benzonitrile
SMILESCC/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C10H10N2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6,8H,2H2,1H3/b12-8+
InChIKeyDFTNJAOFLVFRAF-XYOKQWHBSA-N
XLogP2.00
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(ethyliminomethyl)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 4-(ethyliminomethyl)benzonitrile?
The IUPAC name of 4-(ethyliminomethyl)benzonitrile (CID 12927009) is 4-(ethyliminomethyl)benzonitrile.
What is the SMILES notation for 4-(ethyliminomethyl)benzonitrile?
The canonical SMILES for 4-(ethyliminomethyl)benzonitrile is CC/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-(ethyliminomethyl)benzonitrile?
The InChIKey is DFTNJAOFLVFRAF-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H10N2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3-6,8H,2H2,1H3/b12-8+.
What are the key properties of 4-(ethyliminomethyl)benzonitrile?
4-(ethyliminomethyl)benzonitrile has a molecular weight of 158.20 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethyliminomethyl)benzonitrile is sourced from PubChem (CID 12927009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).