2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile

C8H10N2O2 — CID 131858747

IUPAC2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
SMILESN#CC[C@@H]1CO[C@@H](CC#N)CO1
InChIInChI=1S/C8H10N2O2/c9-3-1-7-5-12-8(2-4-10)6-11-7/h7-8H,1-2,5-6H2/t7-,8+
InChIKeyOAEIBLHVFXJYQA-OCAPTIKFSA-N
MW166.18 g/mol
LogP0.60
Rot. Bonds2

About 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile

2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile (PubChem CID 131858747) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
PubChem CID131858747
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
SMILESN#CC[C@@H]1CO[C@@H](CC#N)CO1
InChIInChI=1S/C8H10N2O2/c9-3-1-7-5-12-8(2-4-10)6-11-7/h7-8H,1-2,5-6H2/t7-,8+
InChIKeyOAEIBLHVFXJYQA-OCAPTIKFSA-N
XLogP0.60
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile (CID 131858747) is 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile is N#CC[C@@H]1CO[C@@H](CC#N)CO1.
What is the InChIKey of 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile?
The InChIKey is OAEIBLHVFXJYQA-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-3-1-7-5-12-8(2-4-10)6-11-7/h7-8H,1-2,5-6H2/t7-,8+.
What are the key properties of 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile?
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile has a molecular weight of 166.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile is sourced from PubChem (CID 131858747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).