(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile

C11H13NO — CID 98086839

IUPAC(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
SMILESCC(C)c1cccc([C@H](O)C#N)c1
InChIInChI=1S/C11H13NO/c1-8(2)9-4-3-5-10(6-9)11(13)7-12/h3-6,8,11,13H,1-2H3/t11-/m1/s1
InChIKeyFQGPRXDIZZBPDL-LLVKDONJSA-N
MW175.23 g/mol
LogP2.37
Rot. Bonds2

About (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile

(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile (PubChem CID 98086839) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
PubChem CID98086839
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
SMILESCC(C)c1cccc([C@H](O)C#N)c1
InChIInChI=1S/C11H13NO/c1-8(2)9-4-3-5-10(6-9)11(13)7-12/h3-6,8,11,13H,1-2H3/t11-/m1/s1
InChIKeyFQGPRXDIZZBPDL-LLVKDONJSA-N
XLogP2.37
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 ≤ 52.37
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 (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile?
The IUPAC name of (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile (CID 98086839) is (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile is CC(C)c1cccc([C@H](O)C#N)c1.
What is the InChIKey of (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile?
The InChIKey is FQGPRXDIZZBPDL-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(2)9-4-3-5-10(6-9)11(13)7-12/h3-6,8,11,13H,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile?
(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile is sourced from PubChem (CID 98086839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).