(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile

C7H8N2O — CID 166669806

IUPAC(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile
SMILESN#CC1CC2[C@H]3O[C@H]3N2C1
InChIInChI=1S/C7H8N2O/c8-2-4-1-5-6-7(10-6)9(5)3-4/h4-7H,1,3H2/t4?,5?,6-,7-/m1/s1
InChIKeyGPVWPGZLGBXXAL-TVVDDFTJSA-N
MW136.15 g/mol
LogP-0.06
Rot. Bonds

About (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile

(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile (PubChem CID 166669806) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile.

Molecular Properties

Compound Name(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile
PubChem CID166669806
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile
SMILESN#CC1CC2[C@H]3O[C@H]3N2C1
InChIInChI=1S/C7H8N2O/c8-2-4-1-5-6-7(10-6)9(5)3-4/h4-7H,1,3H2/t4?,5?,6-,7-/m1/s1
InChIKeyGPVWPGZLGBXXAL-TVVDDFTJSA-N
XLogP-0.06
TPSA39.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
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 (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile?
The IUPAC name of (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile (CID 166669806) is (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile.
What is the SMILES notation for (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile?
The canonical SMILES for (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile is N#CC1CC2[C@H]3O[C@H]3N2C1.
What is the InChIKey of (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile?
The InChIKey is GPVWPGZLGBXXAL-TVVDDFTJSA-N. The full InChI is InChI=1S/C7H8N2O/c8-2-4-1-5-6-7(10-6)9(5)3-4/h4-7H,1,3H2/t4?,5?,6-,7-/m1/s1.
What are the key properties of (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile?
(2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile has a molecular weight of 136.15 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-oxa-1-azatricyclo[3.3.0.02,4]octane-7-carbonitrile is sourced from PubChem (CID 166669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).