(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile

C15H13N3O2 — CID 118594931

IUPAC(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile
SMILESCO/N=C1\C=C/C(=C(\C#N)c2ccccc2)N=C1OC
InChIInChI=1S/C15H13N3O2/c1-19-15-14(18-20-2)9-8-13(17-15)12(10-16)11-6-4-3-5-7-11/h3-9H,1-2H3/b13-12-,18-14+
InChIKeyOSBWFSXWSOWUFK-BFJFDWDHSA-N
MW267.29 g/mol
LogP2.54
Rot. Bonds2

About (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile

(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile (PubChem CID 118594931) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile
PubChem CID118594931
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile
SMILESCO/N=C1\C=C/C(=C(\C#N)c2ccccc2)N=C1OC
InChIInChI=1S/C15H13N3O2/c1-19-15-14(18-20-2)9-8-13(17-15)12(10-16)11-6-4-3-5-7-11/h3-9H,1-2H3/b13-12-,18-14+
InChIKeyOSBWFSXWSOWUFK-BFJFDWDHSA-N
XLogP2.54
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile?
The IUPAC name of (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile (CID 118594931) is (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile.
What is the SMILES notation for (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile?
The canonical SMILES for (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile is CO/N=C1\C=C/C(=C(\C#N)c2ccccc2)N=C1OC.
What is the InChIKey of (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile?
The InChIKey is OSBWFSXWSOWUFK-BFJFDWDHSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-19-15-14(18-20-2)9-8-13(17-15)12(10-16)11-6-4-3-5-7-11/h3-9H,1-2H3/b13-12-,18-14+.
What are the key properties of (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile?
(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile is sourced from PubChem (CID 118594931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).