2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile

C9H14N2O — CID 171937194

IUPAC2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile
SMILESN#CCC1CC2COCC(C1)N2
InChIInChI=1S/C9H14N2O/c10-2-1-7-3-8-5-12-6-9(4-7)11-8/h7-9,11H,1,3-6H2
InChIKeyJXNVSPFEALYZST-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.67
Rot. Bonds1

About 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile

2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile (PubChem CID 171937194) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile
PubChem CID171937194
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile
SMILESN#CCC1CC2COCC(C1)N2
InChIInChI=1S/C9H14N2O/c10-2-1-7-3-8-5-12-6-9(4-7)11-8/h7-9,11H,1,3-6H2
InChIKeyJXNVSPFEALYZST-UHFFFAOYSA-N
XLogP0.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile
CID 171938832
2-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]acetic acid
CID 98234394
2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile
CID 171937191
2-(oxan-3-yl)acetonitrile
CID 25220429
3-oxa-7-azabicyclo[4.1.1]octane
CID 118209795
2-(azetidin-3-yl)acetonitrile;dihydrochloride
CID 162299627
2-cycloundecylacetonitrile
CID 89159933
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
2-[(3R)-morpholin-3-yl]acetonitrile
CID 68848037
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-trimethylsilylprop-2-en-1-one
CID 171938057
2-(1,3-dioxolan-2-yl)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171937692
1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)phenyl]cyclopropane-1-carbonitrile
CID 171948603

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile?
The IUPAC name of 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile (CID 171937194) is 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile?
The canonical SMILES for 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile is N#CCC1CC2COCC(C1)N2.
What is the InChIKey of 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile?
The InChIKey is JXNVSPFEALYZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-2-1-7-3-8-5-12-6-9(4-7)11-8/h7-9,11H,1,3-6H2.
What are the key properties of 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile?
2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetonitrile is sourced from PubChem (CID 171937194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).