4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile

C16H14N2 — CID 693676

IUPAC4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile
SMILESCc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14N2/c1-12-7-13(2)9-16(8-12)18-11-15-5-3-14(10-17)4-6-15/h3-9,11H,1-2H3/b18-11+
InChIKeyFQWASXRADWPLCM-WOJGMQOQSA-N
MW234.30 g/mol
LogP3.93
Rot. Bonds2

About 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile

4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile (PubChem CID 693676) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile
PubChem CID693676
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile
SMILESCc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14N2/c1-12-7-13(2)9-16(8-12)18-11-15-5-3-14(10-17)4-6-15/h3-9,11H,1-2H3/b18-11+
InChIKeyFQWASXRADWPLCM-WOJGMQOQSA-N
XLogP3.93
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3,5-dimethylphenyl)iminomethyl]benzonitrile?
The IUPAC name of 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile (CID 693676) is 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile?
The canonical SMILES for 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile is Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile?
The InChIKey is FQWASXRADWPLCM-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14N2/c1-12-7-13(2)9-16(8-12)18-11-15-5-3-14(10-17)4-6-15/h3-9,11H,1-2H3/b18-11+.
What are the key properties of 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile?
4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)iminomethyl]benzonitrile is sourced from PubChem (CID 693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).