2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile

C12H15NO — CID 84771185

IUPAC2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c(C(C)C#N)c(C)c1O
InChIInChI=1S/C12H15NO/c1-7-5-8(2)12(14)10(4)11(7)9(3)6-13/h5,9,14H,1-4H3
InChIKeyHPYCLDBBQXHVGX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.94
Rot. Bonds1

About 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile

2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile (PubChem CID 84771185) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile
PubChem CID84771185
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c(C(C)C#N)c(C)c1O
InChIInChI=1S/C12H15NO/c1-7-5-8(2)12(14)10(4)11(7)9(3)6-13/h5,9,14H,1-4H3
InChIKeyHPYCLDBBQXHVGX-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile?
The IUPAC name of 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile (CID 84771185) is 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile?
The canonical SMILES for 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile is Cc1cc(C)c(C(C)C#N)c(C)c1O.
What is the InChIKey of 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile?
The InChIKey is HPYCLDBBQXHVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-7-5-8(2)12(14)10(4)11(7)9(3)6-13/h5,9,14H,1-4H3.
What are the key properties of 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile?
2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2,4,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 84771185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).