3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile

C8H10N2O — CID 126668522

IUPAC3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile
SMILESN#CC1CC2NC(C1)C1OC21
InChIInChI=1S/C8H10N2O/c9-3-4-1-5-7-8(11-7)6(2-4)10-5/h4-8,10H,1-2H2
InChIKeyUVIAVUYAXXXDAU-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.03
Rot. Bonds

About 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile

3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile (PubChem CID 126668522) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile.

Molecular Properties

Compound Name3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile
PubChem CID126668522
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile
SMILESN#CC1CC2NC(C1)C1OC21
InChIInChI=1S/C8H10N2O/c9-3-4-1-5-7-8(11-7)6(2-4)10-5/h4-8,10H,1-2H2
InChIKeyUVIAVUYAXXXDAU-UHFFFAOYSA-N
XLogP0.03
TPSA48.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
The IUPAC name of 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile (CID 126668522) is 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile.
What is the SMILES notation for 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
The canonical SMILES for 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile is N#CC1CC2NC(C1)C1OC21.
What is the InChIKey of 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
The InChIKey is UVIAVUYAXXXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c9-3-4-1-5-7-8(11-7)6(2-4)10-5/h4-8,10H,1-2H2.
What are the key properties of 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile?
3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile has a molecular weight of 150.18 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azatricyclo[3.3.1.02,4]nonane-7-carbonitrile is sourced from PubChem (CID 126668522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).