4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile

C16H14N2O — CID 6300825

IUPAC4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N\OCc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H14N2O/c1-13(16-5-3-2-4-6-16)18-19-12-15-9-7-14(11-17)8-10-15/h2-10H,12H2,1H3/b18-13+
InChIKeyQXBFQXJFASIPBO-QGOAFFKASA-N
MW250.30 g/mol
LogP3.50
Rot. Bonds4

About 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile

4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile (PubChem CID 6300825) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile
PubChem CID6300825
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile
SMILESC/C(=N\OCc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C16H14N2O/c1-13(16-5-3-2-4-6-16)18-19-12-15-9-7-14(11-17)8-10-15/h2-10H,12H2,1H3/b18-13+
InChIKeyQXBFQXJFASIPBO-QGOAFFKASA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile?
The IUPAC name of 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile (CID 6300825) is 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile is C/C(=N\OCc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile?
The InChIKey is QXBFQXJFASIPBO-QGOAFFKASA-N. The full InChI is InChI=1S/C16H14N2O/c1-13(16-5-3-2-4-6-16)18-19-12-15-9-7-14(11-17)8-10-15/h2-10H,12H2,1H3/b18-13+.
What are the key properties of 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile?
4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-phenylethylideneamino]oxymethyl]benzonitrile is sourced from PubChem (CID 6300825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).