3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile

C7H10N2O — CID 174926970

IUPAC3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile
SMILESN#CCCC12CN1CCO2
InChIInChI=1S/C7H10N2O/c8-3-1-2-7-6-9(7)4-5-10-7/h1-2,4-6H2
InChIKeyQXWANGWIINPGAO-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.33
Rot. Bonds2

About 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile

3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile (PubChem CID 174926970) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile
PubChem CID174926970
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile
SMILESN#CCCC12CN1CCO2
InChIInChI=1S/C7H10N2O/c8-3-1-2-7-6-9(7)4-5-10-7/h1-2,4-6H2
InChIKeyQXWANGWIINPGAO-UHFFFAOYSA-N
XLogP0.33
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.33
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 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile?
The IUPAC name of 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile (CID 174926970) is 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile.
What is the SMILES notation for 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile?
The canonical SMILES for 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile is N#CCCC12CN1CCO2.
What is the InChIKey of 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile?
The InChIKey is QXWANGWIINPGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c8-3-1-2-7-6-9(7)4-5-10-7/h1-2,4-6H2.
What are the key properties of 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile?
3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile has a molecular weight of 138.17 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile is sourced from PubChem (CID 174926970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).