4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile

C7H10N2O — CID 166799392

IUPAC4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile
SMILESCC12COC(CN1C#N)C2
InChIInChI=1S/C7H10N2O/c1-7-2-6(10-4-7)3-9(7)5-8/h6H,2-4H2,1H3
InChIKeyUIZHXJCLNILWOV-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.33
Rot. Bonds

About 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile

4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile (PubChem CID 166799392) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile
PubChem CID166799392
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile
SMILESCC12COC(CN1C#N)C2
InChIInChI=1S/C7H10N2O/c1-7-2-6(10-4-7)3-9(7)5-8/h6H,2-4H2,1H3
InChIKeyUIZHXJCLNILWOV-UHFFFAOYSA-N
XLogP0.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile?
The IUPAC name of 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile (CID 166799392) is 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile?
The canonical SMILES for 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile is CC12COC(CN1C#N)C2.
What is the InChIKey of 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile?
The InChIKey is UIZHXJCLNILWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-7-2-6(10-4-7)3-9(7)5-8/h6H,2-4H2,1H3.
What are the key properties of 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile?
4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile has a molecular weight of 138.17 g/mol, XLogP of 0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonitrile is sourced from PubChem (CID 166799392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).