2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile

C12H19NO — CID 130585622

IUPAC2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
SMILESCCC1CCCC12CCC(CC#N)O2
InChIInChI=1S/C12H19NO/c1-2-10-4-3-7-12(10)8-5-11(14-12)6-9-13/h10-11H,2-8H2,1H3
InChIKeyQDGOORKCVCHEJR-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.03
Rot. Bonds2

About 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile

2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile (PubChem CID 130585622) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
PubChem CID130585622
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
SMILESCCC1CCCC12CCC(CC#N)O2
InChIInChI=1S/C12H19NO/c1-2-10-4-3-7-12(10)8-5-11(14-12)6-9-13/h10-11H,2-8H2,1H3
InChIKeyQDGOORKCVCHEJR-UHFFFAOYSA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
The IUPAC name of 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile (CID 130585622) is 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile.
What is the SMILES notation for 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
The canonical SMILES for 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile is CCC1CCCC12CCC(CC#N)O2.
What is the InChIKey of 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
The InChIKey is QDGOORKCVCHEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-10-4-3-7-12(10)8-5-11(14-12)6-9-13/h10-11H,2-8H2,1H3.
What are the key properties of 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile has a molecular weight of 193.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile is sourced from PubChem (CID 130585622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).