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

C11H17NO — CID 130585735

IUPAC2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
SMILESCC1(CC#N)CCC2(CCCC2)O1
InChIInChI=1S/C11H17NO/c1-10(8-9-12)6-7-11(13-10)4-2-3-5-11/h2-8H2,1H3
InChIKeyRITBSGDCWWVOCT-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.78
Rot. Bonds1

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

2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile (PubChem CID 130585735) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
PubChem CID130585735
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
SMILESCC1(CC#N)CCC2(CCCC2)O1
InChIInChI=1S/C11H17NO/c1-10(8-9-12)6-7-11(13-10)4-2-3-5-11/h2-8H2,1H3
InChIKeyRITBSGDCWWVOCT-UHFFFAOYSA-N
XLogP2.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
The IUPAC name of 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile (CID 130585735) is 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
The canonical SMILES for 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile is CC1(CC#N)CCC2(CCCC2)O1.
What is the InChIKey of 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
The InChIKey is RITBSGDCWWVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(8-9-12)6-7-11(13-10)4-2-3-5-11/h2-8H2,1H3.
What are the key properties of 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile?
2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile is sourced from PubChem (CID 130585735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).