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

C14H17N — CID 59748110

IUPAC5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESCC1C(C#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17N/c1-7-10-5-11(12(7)6-15)14-9-3-2-8(4-9)13(10)14/h2-3,7-14H,4-5H2,1H3
InChIKeyCIBDPOXGIKKOSH-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.85
Rot. Bonds

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

5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 59748110) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Name5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID59748110
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESCC1C(C#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17N/c1-7-10-5-11(12(7)6-15)14-9-3-2-8(4-9)13(10)14/h2-3,7-14H,4-5H2,1H3
InChIKeyCIBDPOXGIKKOSH-UHFFFAOYSA-N
XLogP2.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.85
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-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 59748110) is 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is CC1C(C#N)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is CIBDPOXGIKKOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-7-10-5-11(12(7)6-15)14-9-3-2-8(4-9)13(10)14/h2-3,7-14H,4-5H2,1H3.
What are the key properties of 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 199.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 59748110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).