3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile

C16H21N — CID 59748017

IUPAC3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile
SMILESCC1C(CCC#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H21N/c1-9-12(3-2-6-17)14-8-13(9)15-10-4-5-11(7-10)16(14)15/h4-5,9-16H,2-3,7-8H2,1H3
InChIKeyJZYKHSIQACCZTD-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.63
Rot. Bonds2

About 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile

3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile (PubChem CID 59748017) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile.

Molecular Properties

Compound Name3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile
PubChem CID59748017
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile
SMILESCC1C(CCC#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H21N/c1-9-12(3-2-6-17)14-8-13(9)15-10-4-5-11(7-10)16(14)15/h4-5,9-16H,2-3,7-8H2,1H3
InChIKeyJZYKHSIQACCZTD-UHFFFAOYSA-N
XLogP3.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.63
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 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile?
The IUPAC name of 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile (CID 59748017) is 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile.
What is the SMILES notation for 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile?
The canonical SMILES for 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile is CC1C(CCC#N)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile?
The InChIKey is JZYKHSIQACCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-9-12(3-2-6-17)14-8-13(9)15-10-4-5-11(7-10)16(14)15/h4-5,9-16H,2-3,7-8H2,1H3.
What are the key properties of 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile?
3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile has a molecular weight of 227.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile is sourced from PubChem (CID 59748017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).