(2S)-2-cyclobutyl-2-hydroxyacetonitrile

C6H9NO — CID 130129350

IUPAC(2S)-2-cyclobutyl-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1CCC1
InChIInChI=1S/C6H9NO/c7-4-6(8)5-2-1-3-5/h5-6,8H,1-3H2/t6-/m1/s1
InChIKeyQHCOOFPIRFUGCB-ZCFIWIBFSA-N
MW111.14 g/mol
LogP0.67
Rot. Bonds1

About (2S)-2-cyclobutyl-2-hydroxyacetonitrile

(2S)-2-cyclobutyl-2-hydroxyacetonitrile (PubChem CID 130129350) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (2S)-2-cyclobutyl-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclobutyl-2-hydroxyacetonitrile
PubChem CID130129350
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(2S)-2-cyclobutyl-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1CCC1
InChIInChI=1S/C6H9NO/c7-4-6(8)5-2-1-3-5/h5-6,8H,1-3H2/t6-/m1/s1
InChIKeyQHCOOFPIRFUGCB-ZCFIWIBFSA-N
XLogP0.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.67
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-cyclobutyl-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-cyclobutyl-2-hydroxyacetonitrile (CID 130129350) is (2S)-2-cyclobutyl-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-cyclobutyl-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-cyclobutyl-2-hydroxyacetonitrile is N#C[C@@H](O)C1CCC1.
What is the InChIKey of (2S)-2-cyclobutyl-2-hydroxyacetonitrile?
The InChIKey is QHCOOFPIRFUGCB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H9NO/c7-4-6(8)5-2-1-3-5/h5-6,8H,1-3H2/t6-/m1/s1.
What are the key properties of (2S)-2-cyclobutyl-2-hydroxyacetonitrile?
(2S)-2-cyclobutyl-2-hydroxyacetonitrile has a molecular weight of 111.14 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclobutyl-2-hydroxyacetonitrile is sourced from PubChem (CID 130129350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).