3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile

C11H13NO — CID 2827489

IUPAC3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,13H,1-2H3
InChIKeyKRKKSXYOZJKIQS-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.27
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile

3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile (PubChem CID 2827489) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile
PubChem CID2827489
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile
SMILESCC(C)(C#N)C(O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,13H,1-2H3
InChIKeyKRKKSXYOZJKIQS-UHFFFAOYSA-N
XLogP2.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile (CID 2827489) is 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile is CC(C)(C#N)C(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile?
The InChIKey is KRKKSXYOZJKIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,13H,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile?
3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile has a molecular weight of 175.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3-phenylpropanenitrile is sourced from PubChem (CID 2827489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).