3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile

C13H17NO2 — CID 143786671

IUPAC3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCC2O[C@H]3CC=C[C@@]2(C3)O1
InChIInChI=1S/C13H17NO2/c14-8-2-4-10-5-6-12-13(16-10)7-1-3-11(9-13)15-12/h1,7,10-12H,2-6,9H2/t10-,11-,12?,13-/m0/s1
InChIKeyZJNLUPLLBWBZAV-XYIZDEMUSA-N
MW219.28 g/mol
LogP2.33
Rot. Bonds2

About 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile

3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile (PubChem CID 143786671) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile
PubChem CID143786671
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCC2O[C@H]3CC=C[C@@]2(C3)O1
InChIInChI=1S/C13H17NO2/c14-8-2-4-10-5-6-12-13(16-10)7-1-3-11(9-13)15-12/h1,7,10-12H,2-6,9H2/t10-,11-,12?,13-/m0/s1
InChIKeyZJNLUPLLBWBZAV-XYIZDEMUSA-N
XLogP2.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile?
The IUPAC name of 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile (CID 143786671) is 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile.
What is the SMILES notation for 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile?
The canonical SMILES for 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile is N#CCC[C@H]1CCC2O[C@H]3CC=C[C@@]2(C3)O1.
What is the InChIKey of 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile?
The InChIKey is ZJNLUPLLBWBZAV-XYIZDEMUSA-N. The full InChI is InChI=1S/C13H17NO2/c14-8-2-4-10-5-6-12-13(16-10)7-1-3-11(9-13)15-12/h1,7,10-12H,2-6,9H2/t10-,11-,12?,13-/m0/s1.
What are the key properties of 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile?
3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile has a molecular weight of 219.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S,8S)-2,7-dioxatricyclo[6.3.1.01,6]dodec-10-en-3-yl]propanenitrile is sourced from PubChem (CID 143786671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).