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

C13H15N — CID 22998777

IUPACtetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H15N/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h1-2,7-13H,3-5H2
InChIKeyVJMJTVFMSPGEJE-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.60
Rot. Bonds

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

tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 22998777) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Nametetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID22998777
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Nametetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H15N/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h1-2,7-13H,3-5H2
InChIKeyVJMJTVFMSPGEJE-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.60
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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Related Compounds

1,4:5,8-Dimethanonaphthalene-2-propanenitrile, 3-cyano-1,2,3,4,4a,5,8,8a-octahydro-
CID 379821
5-Fluorotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 139711710
5-(Trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 139711726
4-Methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 19088988
9-Prop-2-enyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 19872230
9-Ethenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 19872236
Tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile
CID 19905085
3-(5-Methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanenitrile
CID 59748017
2-(4-Tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetonitrile
CID 59748029
Tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarbonitrile
CID 59748094
5-Methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 59748110
5-Ethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 59748113

Frequently Asked Questions

What is the IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 22998777) is tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is N#CC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is VJMJTVFMSPGEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h1-2,7-13H,3-5H2.
What are the key properties of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 185.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 22998777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).