4-[(E)-1-methoxyethyliminomethyl]benzonitrile

C11H12N2O — CID 10081176

IUPAC4-[(E)-1-methoxyethyliminomethyl]benzonitrile
SMILESCOC(C)/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O/c1-9(14-2)13-8-11-5-3-10(7-12)4-6-11/h3-6,8-9H,1-2H3/b13-8+
InChIKeyNYHJIJNVNSMABR-MDWZMJQESA-N
MW188.23 g/mol
LogP1.97
Rot. Bonds3

About 4-[(E)-1-methoxyethyliminomethyl]benzonitrile

4-[(E)-1-methoxyethyliminomethyl]benzonitrile (PubChem CID 10081176) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-[(E)-1-methoxyethyliminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-methoxyethyliminomethyl]benzonitrile
PubChem CID10081176
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-[(E)-1-methoxyethyliminomethyl]benzonitrile
SMILESCOC(C)/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O/c1-9(14-2)13-8-11-5-3-10(7-12)4-6-11/h3-6,8-9H,1-2H3/b13-8+
InChIKeyNYHJIJNVNSMABR-MDWZMJQESA-N
XLogP1.97
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.97
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-[(E)-1-methoxyethyliminomethyl]benzonitrile?
The IUPAC name of 4-[(E)-1-methoxyethyliminomethyl]benzonitrile (CID 10081176) is 4-[(E)-1-methoxyethyliminomethyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-methoxyethyliminomethyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-methoxyethyliminomethyl]benzonitrile is COC(C)/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-1-methoxyethyliminomethyl]benzonitrile?
The InChIKey is NYHJIJNVNSMABR-MDWZMJQESA-N. The full InChI is InChI=1S/C11H12N2O/c1-9(14-2)13-8-11-5-3-10(7-12)4-6-11/h3-6,8-9H,1-2H3/b13-8+.
What are the key properties of 4-[(E)-1-methoxyethyliminomethyl]benzonitrile?
4-[(E)-1-methoxyethyliminomethyl]benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-methoxyethyliminomethyl]benzonitrile is sourced from PubChem (CID 10081176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).