4-[(4-ethoxyphenyl)iminomethyl]benzonitrile

C16H14N2O — CID 613590

IUPAC4-[(4-ethoxyphenyl)iminomethyl]benzonitrile
SMILESCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N2O/c1-2-19-16-9-7-15(8-10-16)18-12-14-5-3-13(11-17)4-6-14/h3-10,12H,2H2,1H3/b18-12+
InChIKeyWTTZYFPFXIZAOS-LDADJPATSA-N
MW250.30 g/mol
LogP3.71
Rot. Bonds4

About 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile

4-[(4-ethoxyphenyl)iminomethyl]benzonitrile (PubChem CID 613590) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)iminomethyl]benzonitrile
PubChem CID613590
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-[(4-ethoxyphenyl)iminomethyl]benzonitrile
SMILESCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N2O/c1-2-19-16-9-7-15(8-10-16)18-12-14-5-3-13(11-17)4-6-14/h3-10,12H,2H2,1H3/b18-12+
InChIKeyWTTZYFPFXIZAOS-LDADJPATSA-N
XLogP3.71
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile (CID 613590) is 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile is CCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile?
The InChIKey is WTTZYFPFXIZAOS-LDADJPATSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-19-16-9-7-15(8-10-16)18-12-14-5-3-13(11-17)4-6-14/h3-10,12H,2H2,1H3/b18-12+.
What are the key properties of 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile?
4-[(4-ethoxyphenyl)iminomethyl]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 613590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).