3-hydroxy-3-phenylbutanenitrile

C10H11NO — CID 539233

IUPAC3-hydroxy-3-phenylbutanenitrile
SMILESCC(O)(CC#N)c1ccccc1
InChIInChI=1S/C10H11NO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3
InChIKeyFOVDKSJKIUPIQK-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.81
Rot. Bonds2

About 3-hydroxy-3-phenylbutanenitrile

3-hydroxy-3-phenylbutanenitrile (PubChem CID 539233) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-hydroxy-3-phenylbutanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-phenylbutanenitrile
PubChem CID539233
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-hydroxy-3-phenylbutanenitrile
SMILESCC(O)(CC#N)c1ccccc1
InChIInChI=1S/C10H11NO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3
InChIKeyFOVDKSJKIUPIQK-UHFFFAOYSA-N
XLogP1.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenylbutanenitrile?
The IUPAC name of 3-hydroxy-3-phenylbutanenitrile (CID 539233) is 3-hydroxy-3-phenylbutanenitrile.
What is the SMILES notation for 3-hydroxy-3-phenylbutanenitrile?
The canonical SMILES for 3-hydroxy-3-phenylbutanenitrile is CC(O)(CC#N)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenylbutanenitrile?
The InChIKey is FOVDKSJKIUPIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3.
What are the key properties of 3-hydroxy-3-phenylbutanenitrile?
3-hydroxy-3-phenylbutanenitrile has a molecular weight of 161.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenylbutanenitrile is sourced from PubChem (CID 539233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).