4-(4-ethanimidoylphenoxy)benzonitrile

C15H12N2O — CID 167189473

IUPAC4-(4-ethanimidoylphenoxy)benzonitrile
SMILES[H]/N=C(\C)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H12N2O/c1-11(17)13-4-8-15(9-5-13)18-14-6-2-12(10-16)3-7-14/h2-9,17H,1H3/b17-11+
InChIKeyVTTQVSOUMVBPOR-GZTJUZNOSA-N
MW236.27 g/mol
LogP3.74
Rot. Bonds3

About 4-(4-ethanimidoylphenoxy)benzonitrile

4-(4-ethanimidoylphenoxy)benzonitrile (PubChem CID 167189473) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-ethanimidoylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-ethanimidoylphenoxy)benzonitrile
PubChem CID167189473
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name4-(4-ethanimidoylphenoxy)benzonitrile
SMILES[H]/N=C(\C)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H12N2O/c1-11(17)13-4-8-15(9-5-13)18-14-6-2-12(10-16)3-7-14/h2-9,17H,1H3/b17-11+
InChIKeyVTTQVSOUMVBPOR-GZTJUZNOSA-N
XLogP3.74
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-ethanimidoylphenoxy)benzonitrile?
The IUPAC name of 4-(4-ethanimidoylphenoxy)benzonitrile (CID 167189473) is 4-(4-ethanimidoylphenoxy)benzonitrile.
What is the SMILES notation for 4-(4-ethanimidoylphenoxy)benzonitrile?
The canonical SMILES for 4-(4-ethanimidoylphenoxy)benzonitrile is [H]/N=C(\C)c1ccc(Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-ethanimidoylphenoxy)benzonitrile?
The InChIKey is VTTQVSOUMVBPOR-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H12N2O/c1-11(17)13-4-8-15(9-5-13)18-14-6-2-12(10-16)3-7-14/h2-9,17H,1H3/b17-11+.
What are the key properties of 4-(4-ethanimidoylphenoxy)benzonitrile?
4-(4-ethanimidoylphenoxy)benzonitrile has a molecular weight of 236.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethanimidoylphenoxy)benzonitrile is sourced from PubChem (CID 167189473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).