3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile

C7H10N2O2 — CID 130815521

IUPAC3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile
SMILESN#CN1C2COCC1COC2
InChIInChI=1S/C7H10N2O2/c8-5-9-6-1-10-3-7(9)4-11-2-6/h6-7H,1-4H2
InChIKeyQDFQBOUNBOAQLH-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.43
Rot. Bonds

About 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile

3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile (PubChem CID 130815521) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile.

Molecular Properties

Compound Name3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile
PubChem CID130815521
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile
SMILESN#CN1C2COCC1COC2
InChIInChI=1S/C7H10N2O2/c8-5-9-6-1-10-3-7(9)4-11-2-6/h6-7H,1-4H2
InChIKeyQDFQBOUNBOAQLH-UHFFFAOYSA-N
XLogP-0.43
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

7-azabicyclo[4.1.0]heptane-7-carbonitrile
CID 45087106
(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonitrile;hydrochloride
CID 162690628
ethane;3-fluoro-3-methyl-1-(oxetan-3-yl)azetidine
CID 163257599
3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile
CID 171952411
N-methyl-3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-amine
CID 174341959
9-ethyl-3,7-dioxa-9-azabicyclo[3.3.1]nonane
CID 90360516
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
CID 123791277
3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
CID 123275553
(E)-2-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 178181708
(3S,9aR)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazine-3-carbonitrile
CID 125113189
ethane;3-methyl-1-(oxetan-3-yl)azetidine
CID 144739984
(3S,4S)-4-hydroxyoxolane-3-carbonitrile
CID 96563207

Frequently Asked Questions

What is the IUPAC name of 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
The IUPAC name of 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile (CID 130815521) is 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile.
What is the SMILES notation for 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
The canonical SMILES for 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile is N#CN1C2COCC1COC2.
What is the InChIKey of 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
The InChIKey is QDFQBOUNBOAQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c8-5-9-6-1-10-3-7(9)4-11-2-6/h6-7H,1-4H2.
What are the key properties of 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile?
3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile has a molecular weight of 154.17 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dioxa-9-azabicyclo[3.3.1]nonane-9-carbonitrile is sourced from PubChem (CID 130815521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).