2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile

C10H15NO — CID 54384617

IUPAC2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile
SMILESCC[C@H]1C=CCC[C@H]1C(O)C#N
InChIInChI=1S/C10H15NO/c1-2-8-5-3-4-6-9(8)10(12)7-11/h3,5,8-10,12H,2,4,6H2,1H3/t8-,9+,10?/m0/s1
InChIKeyVCIWHMGDRPZUJZ-QIIDTADFSA-N
MW165.24 g/mol
LogP1.86
Rot. Bonds2

About 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile

2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile (PubChem CID 54384617) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile
PubChem CID54384617
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile
SMILESCC[C@H]1C=CCC[C@H]1C(O)C#N
InChIInChI=1S/C10H15NO/c1-2-8-5-3-4-6-9(8)10(12)7-11/h3,5,8-10,12H,2,4,6H2,1H3/t8-,9+,10?/m0/s1
InChIKeyVCIWHMGDRPZUJZ-QIIDTADFSA-N
XLogP1.86
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile (CID 54384617) is 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile is CC[C@H]1C=CCC[C@H]1C(O)C#N.
What is the InChIKey of 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile?
The InChIKey is VCIWHMGDRPZUJZ-QIIDTADFSA-N. The full InChI is InChI=1S/C10H15NO/c1-2-8-5-3-4-6-9(8)10(12)7-11/h3,5,8-10,12H,2,4,6H2,1H3/t8-,9+,10?/m0/s1.
What are the key properties of 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile?
2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile has a molecular weight of 165.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-ethylcyclohex-3-en-1-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 54384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).