7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile

C7H7NO — CID 71329425

IUPAC7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile
SMILESN#CC1=CCC2OC2C1
InChIInChI=1S/C7H7NO/c8-4-5-1-2-6-7(3-5)9-6/h1,6-7H,2-3H2
InChIKeyDHDRPQDOTYKNHN-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.00
Rot. Bonds

About 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile

7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile (PubChem CID 71329425) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile
PubChem CID71329425
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile
SMILESN#CC1=CCC2OC2C1
InChIInChI=1S/C7H7NO/c8-4-5-1-2-6-7(3-5)9-6/h1,6-7H,2-3H2
InChIKeyDHDRPQDOTYKNHN-UHFFFAOYSA-N
XLogP1.00
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile?
The IUPAC name of 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile (CID 71329425) is 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile?
The canonical SMILES for 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile is N#CC1=CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile?
The InChIKey is DHDRPQDOTYKNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c8-4-5-1-2-6-7(3-5)9-6/h1,6-7H,2-3H2.
What are the key properties of 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile?
7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hept-3-ene-3-carbonitrile is sourced from PubChem (CID 71329425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).