2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile

C14H19NO2 — CID 134832957

IUPAC2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile
SMILESCC1(C)OCC2(CO1)C1C=C[C@@H](C1)[C@@H]2CC#N
InChIInChI=1S/C14H19NO2/c1-13(2)16-8-14(9-17-13)11-4-3-10(7-11)12(14)5-6-15/h3-4,10-12H,5,7-9H2,1-2H3/t10-,11?,12-/m0/s1
InChIKeyVOEVQISKZGKGCX-PRWSFJOGSA-N
MW233.31 g/mol
LogP2.49
Rot. Bonds1

About 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile

2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile (PubChem CID 134832957) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile
PubChem CID134832957
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile
SMILESCC1(C)OCC2(CO1)C1C=C[C@@H](C1)[C@@H]2CC#N
InChIInChI=1S/C14H19NO2/c1-13(2)16-8-14(9-17-13)11-4-3-10(7-11)12(14)5-6-15/h3-4,10-12H,5,7-9H2,1-2H3/t10-,11?,12-/m0/s1
InChIKeyVOEVQISKZGKGCX-PRWSFJOGSA-N
XLogP2.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile?
The IUPAC name of 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile (CID 134832957) is 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile.
What is the SMILES notation for 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile?
The canonical SMILES for 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile is CC1(C)OCC2(CO1)C1C=C[C@@H](C1)[C@@H]2CC#N.
What is the InChIKey of 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile?
The InChIKey is VOEVQISKZGKGCX-PRWSFJOGSA-N. The full InChI is InChI=1S/C14H19NO2/c1-13(2)16-8-14(9-17-13)11-4-3-10(7-11)12(14)5-6-15/h3-4,10-12H,5,7-9H2,1-2H3/t10-,11?,12-/m0/s1.
What are the key properties of 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile?
2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]acetonitrile is sourced from PubChem (CID 134832957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).