(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile

C8H8N2O — CID 124836440

IUPAC(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile
SMILESN#C[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C#N
InChIInChI=1S/C8H8N2O/c9-3-5-1-7-8(11-7)2-6(5)4-10/h5-8H,1-2H2/t5-,6-,7-,8+/m0/s1
InChIKeyFDXCSFQACVFEJJ-DKXJUACHSA-N
MW148.16 g/mol
LogP0.83
Rot. Bonds

About (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile

(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile (PubChem CID 124836440) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile.

Molecular Properties

Compound Name(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile
PubChem CID124836440
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile
SMILESN#C[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C#N
InChIInChI=1S/C8H8N2O/c9-3-5-1-7-8(11-7)2-6(5)4-10/h5-8H,1-2H2/t5-,6-,7-,8+/m0/s1
InChIKeyFDXCSFQACVFEJJ-DKXJUACHSA-N
XLogP0.83
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.83
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 (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile?
The IUPAC name of (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile (CID 124836440) is (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile.
What is the SMILES notation for (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile?
The canonical SMILES for (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile is N#C[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C#N.
What is the InChIKey of (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile?
The InChIKey is FDXCSFQACVFEJJ-DKXJUACHSA-N. The full InChI is InChI=1S/C8H8N2O/c9-3-5-1-7-8(11-7)2-6(5)4-10/h5-8H,1-2H2/t5-,6-,7-,8+/m0/s1.
What are the key properties of (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile?
(1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile has a molecular weight of 148.16 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarbonitrile is sourced from PubChem (CID 124836440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).