2-(4-tert-butylphenyl)-2-hydroxyacetonitrile

C12H15NO — CID 43436620

IUPAC2-(4-tert-butylphenyl)-2-hydroxyacetonitrile
SMILESCC(C)(C)c1ccc(C(O)C#N)cc1
InChIInChI=1S/C12H15NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,1-3H3
InChIKeyIDVNRVASEIMNBY-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.54
Rot. Bonds1

About 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile

2-(4-tert-butylphenyl)-2-hydroxyacetonitrile (PubChem CID 43436620) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-hydroxyacetonitrile
PubChem CID43436620
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(4-tert-butylphenyl)-2-hydroxyacetonitrile
SMILESCC(C)(C)c1ccc(C(O)C#N)cc1
InChIInChI=1S/C12H15NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,1-3H3
InChIKeyIDVNRVASEIMNBY-UHFFFAOYSA-N
XLogP2.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile 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 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile (CID 43436620) is 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile is CC(C)(C)c1ccc(C(O)C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile?
The InChIKey is IDVNRVASEIMNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile?
2-(4-tert-butylphenyl)-2-hydroxyacetonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 43436620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).