4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile

C14H16N2O — CID 91125773

IUPAC4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)/C=N/c1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11(9-15)10-16-12-7-5-4-6-8-12/h4-8,10-11H,1-3H3/b16-10+
InChIKeyGGVCRAHOSPMYFN-MHWRWJLKSA-N
MW228.30 g/mol
LogP3.14
Rot. Bonds3

About 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile

4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile (PubChem CID 91125773) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile
PubChem CID91125773
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)/C=N/c1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11(9-15)10-16-12-7-5-4-6-8-12/h4-8,10-11H,1-3H3/b16-10+
InChIKeyGGVCRAHOSPMYFN-MHWRWJLKSA-N
XLogP3.14
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile?
The IUPAC name of 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile (CID 91125773) is 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile is CC(C)(C)C(=O)C(C#N)/C=N/c1ccccc1.
What is the InChIKey of 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile?
The InChIKey is GGVCRAHOSPMYFN-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)13(17)11(9-15)10-16-12-7-5-4-6-8-12/h4-8,10-11H,1-3H3/b16-10+.
What are the key properties of 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile?
4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile has a molecular weight of 228.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxo-2-(phenyliminomethyl)pentanenitrile is sourced from PubChem (CID 91125773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).