deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile

C16H25FN2O4 — CID 160606240

IUPACdeuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile
SMILESN#CC(O)C1(F)CCOCC1.N#CC1OC12CCOCC2.[2H]CC
InChIInChI=1S/C7H10FNO2.C7H9NO2.C2H6/c8-7(6(10)5-9)1-3-11-4-2-7;8-5-6-7(10-6)1-3-9-4-2-7;1-2/h6,10H,1-4H2;6H,1-4H2;1-2H3/i;;1D
InChIKeyREXCYYFVJHNTKR-PRQZKWGPSA-N
MW329.39 g/mol
LogP1.87
Rot. Bonds1

About deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile

deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile (PubChem CID 160606240) has the molecular formula C16H25FN2O4 and a molecular weight of 329.39 g/mol. Its IUPAC name is deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Namedeuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile
PubChem CID160606240
Molecular FormulaC16H25FN2O4
Molecular Weight329.39 g/mol
Exact Mass329.19
IUPAC Namedeuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile
SMILESN#CC(O)C1(F)CCOCC1.N#CC1OC12CCOCC2.[2H]CC
InChIInChI=1S/C7H10FNO2.C7H9NO2.C2H6/c8-7(6(10)5-9)1-3-11-4-2-7;8-5-6-7(10-6)1-3-9-4-2-7;1-2/h6,10H,1-4H2;6H,1-4H2;1-2H3/i;;1D
InChIKeyREXCYYFVJHNTKR-PRQZKWGPSA-N
XLogP1.87
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile?
The IUPAC name of deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile (CID 160606240) is deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile.
What is the SMILES notation for deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile?
The canonical SMILES for deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile is N#CC(O)C1(F)CCOCC1.N#CC1OC12CCOCC2.[2H]CC.
What is the InChIKey of deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile?
The InChIKey is REXCYYFVJHNTKR-PRQZKWGPSA-N. The full InChI is InChI=1S/C7H10FNO2.C7H9NO2.C2H6/c8-7(6(10)5-9)1-3-11-4-2-7;8-5-6-7(10-6)1-3-9-4-2-7;1-2/h6,10H,1-4H2;6H,1-4H2;1-2H3/i;;1D.
What are the key properties of deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile?
deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile has a molecular weight of 329.39 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;1,6-dioxaspiro[2.5]octane-2-carbonitrile;2-(4-fluorooxan-4-yl)-2-hydroxyacetonitrile is sourced from PubChem (CID 160606240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).