2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile

C14H11N3O — CID 5333096

IUPAC2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile
SMILESN#CCO/N=C(\c1ccccc1)c1ccncc1
InChIInChI=1S/C14H11N3O/c15-8-11-18-17-14(12-4-2-1-3-5-12)13-6-9-16-10-7-13/h1-7,9-10H,11H2/b17-14+
InChIKeyLDVAQBDXXLZTQM-SAPNQHFASA-N
MW237.26 g/mol
LogP2.37
Rot. Bonds4

About 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile

2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile (PubChem CID 5333096) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile.

Molecular Properties

Compound Name2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile
PubChem CID5333096
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile
SMILESN#CCO/N=C(\c1ccccc1)c1ccncc1
InChIInChI=1S/C14H11N3O/c15-8-11-18-17-14(12-4-2-1-3-5-12)13-6-9-16-10-7-13/h1-7,9-10H,11H2/b17-14+
InChIKeyLDVAQBDXXLZTQM-SAPNQHFASA-N
XLogP2.37
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile?
The IUPAC name of 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile (CID 5333096) is 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile.
What is the SMILES notation for 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile?
The canonical SMILES for 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile is N#CCO/N=C(\c1ccccc1)c1ccncc1.
What is the InChIKey of 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile?
The InChIKey is LDVAQBDXXLZTQM-SAPNQHFASA-N. The full InChI is InChI=1S/C14H11N3O/c15-8-11-18-17-14(12-4-2-1-3-5-12)13-6-9-16-10-7-13/h1-7,9-10H,11H2/b17-14+.
What are the key properties of 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile?
2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile has a molecular weight of 237.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]oxyacetonitrile is sourced from PubChem (CID 5333096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).