2-hydroxy-5-oxo-2-phenylhexanenitrile

C12H13NO2 — CID 162400071

IUPAC2-hydroxy-5-oxo-2-phenylhexanenitrile
SMILESCC(=O)CCC(O)(C#N)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-10(14)7-8-12(15,9-13)11-5-3-2-4-6-11/h2-6,15H,7-8H2,1H3
InChIKeySQBPLZZBJPLOEA-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.77
Rot. Bonds4

About 2-hydroxy-5-oxo-2-phenylhexanenitrile

2-hydroxy-5-oxo-2-phenylhexanenitrile (PubChem CID 162400071) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-hydroxy-5-oxo-2-phenylhexanenitrile.

Molecular Properties

Compound Name2-hydroxy-5-oxo-2-phenylhexanenitrile
PubChem CID162400071
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-hydroxy-5-oxo-2-phenylhexanenitrile
SMILESCC(=O)CCC(O)(C#N)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-10(14)7-8-12(15,9-13)11-5-3-2-4-6-11/h2-6,15H,7-8H2,1H3
InChIKeySQBPLZZBJPLOEA-UHFFFAOYSA-N
XLogP1.77
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-methyl-2-phenylhexanenitrile
CID 162405988
5-(dimethylamino)-5-phenylhexan-2-one
CID 140945265
4,4,4-trifluoro-2-hydroxy-2-phenylbutanenitrile
CID 21024140
(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile
CID 25185527
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-acetyl-2-phenylpentanenitrile
CID 66432570
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
4-cyano-4-phenylheptanoic acid
CID 13260830
2-cyano-3,3-diethyl-2-phenylbutanedioic acid
CID 54145473
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
Se-methyl 2-cyano-2-phenylpropaneselenoate
CID 15778728

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-oxo-2-phenylhexanenitrile?
The IUPAC name of 2-hydroxy-5-oxo-2-phenylhexanenitrile (CID 162400071) is 2-hydroxy-5-oxo-2-phenylhexanenitrile.
What is the SMILES notation for 2-hydroxy-5-oxo-2-phenylhexanenitrile?
The canonical SMILES for 2-hydroxy-5-oxo-2-phenylhexanenitrile is CC(=O)CCC(O)(C#N)c1ccccc1.
What is the InChIKey of 2-hydroxy-5-oxo-2-phenylhexanenitrile?
The InChIKey is SQBPLZZBJPLOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-10(14)7-8-12(15,9-13)11-5-3-2-4-6-11/h2-6,15H,7-8H2,1H3.
What are the key properties of 2-hydroxy-5-oxo-2-phenylhexanenitrile?
2-hydroxy-5-oxo-2-phenylhexanenitrile has a molecular weight of 203.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-oxo-2-phenylhexanenitrile is sourced from PubChem (CID 162400071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).