5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

C15H19N — CID 59748113

IUPAC5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESCCC1C(C#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H19N/c1-2-10-11-6-12(13(10)7-16)15-9-4-3-8(5-9)14(11)15/h3-4,8-15H,2,5-6H2,1H3
InChIKeyDGOBWKPHCOUSBV-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.24
Rot. Bonds1

About 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 59748113) has the molecular formula C15H19N and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Name5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID59748113
Molecular FormulaC15H19N
Molecular Weight213.32 g/mol
Exact Mass213.15
IUPAC Name5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESCCC1C(C#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H19N/c1-2-10-11-6-12(13(10)7-16)15-9-4-3-8(5-9)14(11)15/h3-4,8-15H,2,5-6H2,1H3
InChIKeyDGOBWKPHCOUSBV-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 59748113) is 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is CCC1C(C#N)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is DGOBWKPHCOUSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N/c1-2-10-11-6-12(13(10)7-16)15-9-4-3-8(5-9)14(11)15/h3-4,8-15H,2,5-6H2,1H3.
What are the key properties of 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 213.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 59748113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).