(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile

C8H11NO — CID 130128522

IUPAC(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1CC=CCC1
InChIInChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,7-8,10H,3-5H2/t7?,8-/m1/s1
InChIKeyLQJWFZZZEHGMBZ-BRFYHDHCSA-N
MW137.18 g/mol
LogP1.23
Rot. Bonds1

About (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile

(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile (PubChem CID 130128522) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile
PubChem CID130128522
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1CC=CCC1
InChIInChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,7-8,10H,3-5H2/t7?,8-/m1/s1
InChIKeyLQJWFZZZEHGMBZ-BRFYHDHCSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.23
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 (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile (CID 130128522) is (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile is N#C[C@@H](O)C1CC=CCC1.
What is the InChIKey of (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile?
The InChIKey is LQJWFZZZEHGMBZ-BRFYHDHCSA-N. The full InChI is InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-2,7-8,10H,3-5H2/t7?,8-/m1/s1.
What are the key properties of (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile?
(2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohex-3-en-1-yl-2-hydroxyacetonitrile is sourced from PubChem (CID 130128522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).