7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile

C7H5NO — CID 45120441

IUPAC7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile
SMILESN#CC1=CC=CC2OC12
InChIInChI=1S/C7H5NO/c8-4-5-2-1-3-6-7(5)9-6/h1-3,6-7H
InChIKeyGNFQBKOLHDJZIP-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.77
Rot. Bonds

About 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile

7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile (PubChem CID 45120441) has the molecular formula C7H5NO and a molecular weight of 119.12 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile
PubChem CID45120441
Molecular FormulaC7H5NO
Molecular Weight119.12 g/mol
Exact Mass119.04
IUPAC Name7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile
SMILESN#CC1=CC=CC2OC12
InChIInChI=1S/C7H5NO/c8-4-5-2-1-3-6-7(5)9-6/h1-3,6-7H
InChIKeyGNFQBKOLHDJZIP-UHFFFAOYSA-N
XLogP0.77
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.77
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]hepta-2,4-diene-2-carbonitrile?
The IUPAC name of 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile (CID 45120441) is 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile?
The canonical SMILES for 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile is N#CC1=CC=CC2OC12.
What is the InChIKey of 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile?
The InChIKey is GNFQBKOLHDJZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO/c8-4-5-2-1-3-6-7(5)9-6/h1-3,6-7H.
What are the key properties of 7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile?
7-oxabicyclo[4.1.0]hepta-2,4-diene-2-carbonitrile has a molecular weight of 119.12 g/mol, XLogP of 0.77, 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]hepta-2,4-diene-2-carbonitrile is sourced from PubChem (CID 45120441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).