2-hydroxy-4-phenylbutanenitrile

C10H11NO — CID 10909869

IUPAC2-hydroxy-4-phenylbutanenitrile
SMILESN#CC(O)CCc1ccccc1
InChIInChI=1S/C10H11NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-7H2
InChIKeyCUJUQPVHWIDESZ-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.50
Rot. Bonds3

About 2-hydroxy-4-phenylbutanenitrile

2-hydroxy-4-phenylbutanenitrile (PubChem CID 10909869) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-hydroxy-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-hydroxy-4-phenylbutanenitrile
PubChem CID10909869
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-hydroxy-4-phenylbutanenitrile
SMILESN#CC(O)CCc1ccccc1
InChIInChI=1S/C10H11NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-7H2
InChIKeyCUJUQPVHWIDESZ-UHFFFAOYSA-N
XLogP1.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenylbutanenitrile?
The IUPAC name of 2-hydroxy-4-phenylbutanenitrile (CID 10909869) is 2-hydroxy-4-phenylbutanenitrile.
What is the SMILES notation for 2-hydroxy-4-phenylbutanenitrile?
The canonical SMILES for 2-hydroxy-4-phenylbutanenitrile is N#CC(O)CCc1ccccc1.
What is the InChIKey of 2-hydroxy-4-phenylbutanenitrile?
The InChIKey is CUJUQPVHWIDESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-7H2.
What are the key properties of 2-hydroxy-4-phenylbutanenitrile?
2-hydroxy-4-phenylbutanenitrile has a molecular weight of 161.20 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenylbutanenitrile is sourced from PubChem (CID 10909869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).