(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile

C15H12N4O — CID 2752894

IUPAC(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2CO[C@@H](C3=C2CCCC3)C1(C#N)C#N
InChIInChI=1S/C15H12N4O/c16-6-14(7-17)12-5-20-13(15(14,8-18)9-19)11-4-2-1-3-10(11)12/h12-13H,1-5H2/t12-,13-/m0/s1
InChIKeyILYQRMBSDJJOKK-STQMWFEESA-N
MW264.29 g/mol
LogP1.95
Rot. Bonds

About (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile

(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile (PubChem CID 2752894) has the molecular formula C15H12N4O and a molecular weight of 264.29 g/mol. Its IUPAC name is (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile.

Molecular Properties

Compound Name(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile
PubChem CID2752894
Molecular FormulaC15H12N4O
Molecular Weight264.29 g/mol
Exact Mass264.10
IUPAC Name(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2CO[C@@H](C3=C2CCCC3)C1(C#N)C#N
InChIInChI=1S/C15H12N4O/c16-6-14(7-17)12-5-20-13(15(14,8-18)9-19)11-4-2-1-3-10(11)12/h12-13H,1-5H2/t12-,13-/m0/s1
InChIKeyILYQRMBSDJJOKK-STQMWFEESA-N
XLogP1.95
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile?
The IUPAC name of (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile (CID 2752894) is (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile.
What is the SMILES notation for (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile?
The canonical SMILES for (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile is N#CC1(C#N)[C@H]2CO[C@@H](C3=C2CCCC3)C1(C#N)C#N.
What is the InChIKey of (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile?
The InChIKey is ILYQRMBSDJJOKK-STQMWFEESA-N. The full InChI is InChI=1S/C15H12N4O/c16-6-14(7-17)12-5-20-13(15(14,8-18)9-19)11-4-2-1-3-10(11)12/h12-13H,1-5H2/t12-,13-/m0/s1.
What are the key properties of (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile?
(1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile has a molecular weight of 264.29 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-9-oxatricyclo[6.2.2.02,7]dodec-2(7)-ene-11,11,12,12-tetracarbonitrile is sourced from PubChem (CID 2752894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).