2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile

C9H13NO2 — CID 55270226

IUPAC2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
SMILESN#CCC1COC2(CCCC2)O1
InChIInChI=1S/C9H13NO2/c10-6-3-8-7-11-9(12-8)4-1-2-5-9/h8H,1-5,7H2
InChIKeyWMFQAOLQUWBXCK-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.59
Rot. Bonds1

About 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile

2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile (PubChem CID 55270226) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
PubChem CID55270226
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
SMILESN#CCC1COC2(CCCC2)O1
InChIInChI=1S/C9H13NO2/c10-6-3-8-7-11-9(12-8)4-1-2-5-9/h8H,1-5,7H2
InChIKeyWMFQAOLQUWBXCK-UHFFFAOYSA-N
XLogP1.59
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile (CID 55270226) is 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile is N#CCC1COC2(CCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile?
The InChIKey is WMFQAOLQUWBXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-3-8-7-11-9(12-8)4-1-2-5-9/h8H,1-5,7H2.
What are the key properties of 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile?
2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile has a molecular weight of 167.21 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile is sourced from PubChem (CID 55270226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).