6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile

C7H7NO2 — CID 70458447

IUPAC6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile
SMILESN#CC12COC(C1)C(=O)C2
InChIInChI=1S/C7H7NO2/c8-3-7-1-5(9)6(2-7)10-4-7/h6H,1-2,4H2
InChIKeyZNJZLVMKAKAVNI-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.26
Rot. Bonds

About 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile

6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile (PubChem CID 70458447) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile
PubChem CID70458447
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile
SMILESN#CC12COC(C1)C(=O)C2
InChIInChI=1S/C7H7NO2/c8-3-7-1-5(9)6(2-7)10-4-7/h6H,1-2,4H2
InChIKeyZNJZLVMKAKAVNI-UHFFFAOYSA-N
XLogP0.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile?
The IUPAC name of 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile (CID 70458447) is 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile.
What is the SMILES notation for 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile?
The canonical SMILES for 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile is N#CC12COC(C1)C(=O)C2.
What is the InChIKey of 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile?
The InChIKey is ZNJZLVMKAKAVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c8-3-7-1-5(9)6(2-7)10-4-7/h6H,1-2,4H2.
What are the key properties of 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile?
6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile has a molecular weight of 137.14 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonitrile is sourced from PubChem (CID 70458447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).