2-hydroxy-5-methyl-2-phenylhexanenitrile

C13H17NO — CID 162405988

IUPAC2-hydroxy-5-methyl-2-phenylhexanenitrile
SMILESCC(C)CCC(O)(C#N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-11(2)8-9-13(15,10-14)12-6-4-3-5-7-12/h3-7,11,15H,8-9H2,1-2H3
InChIKeyWIEIPDODAIPFMP-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.83
Rot. Bonds4

About 2-hydroxy-5-methyl-2-phenylhexanenitrile

2-hydroxy-5-methyl-2-phenylhexanenitrile (PubChem CID 162405988) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-2-phenylhexanenitrile.

Molecular Properties

Compound Name2-hydroxy-5-methyl-2-phenylhexanenitrile
PubChem CID162405988
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name2-hydroxy-5-methyl-2-phenylhexanenitrile
SMILESCC(C)CCC(O)(C#N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-11(2)8-9-13(15,10-14)12-6-4-3-5-7-12/h3-7,11,15H,8-9H2,1-2H3
InChIKeyWIEIPDODAIPFMP-UHFFFAOYSA-N
XLogP2.83
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.83
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-5-methyl-2-phenylhexanenitrile?
The IUPAC name of 2-hydroxy-5-methyl-2-phenylhexanenitrile (CID 162405988) is 2-hydroxy-5-methyl-2-phenylhexanenitrile.
What is the SMILES notation for 2-hydroxy-5-methyl-2-phenylhexanenitrile?
The canonical SMILES for 2-hydroxy-5-methyl-2-phenylhexanenitrile is CC(C)CCC(O)(C#N)c1ccccc1.
What is the InChIKey of 2-hydroxy-5-methyl-2-phenylhexanenitrile?
The InChIKey is WIEIPDODAIPFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-11(2)8-9-13(15,10-14)12-6-4-3-5-7-12/h3-7,11,15H,8-9H2,1-2H3.
What are the key properties of 2-hydroxy-5-methyl-2-phenylhexanenitrile?
2-hydroxy-5-methyl-2-phenylhexanenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-2-phenylhexanenitrile is sourced from PubChem (CID 162405988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).