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

C19H25N — CID 139711732

IUPAC5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C2CC(C1C1CCCCC1)C1C3C=CC(C3)C21
InChIInChI=1S/C19H25N/c20-10-16-14-9-15(17(16)11-4-2-1-3-5-11)19-13-7-6-12(8-13)18(14)19/h6-7,11-19H,1-5,8-9H2
InChIKeyVFHMPWMDZNGMEP-UHFFFAOYSA-N
MW267.42 g/mol
LogP4.41
Rot. Bonds1

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

5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 139711732) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Name5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID139711732
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C2CC(C1C1CCCCC1)C1C3C=CC(C3)C21
InChIInChI=1S/C19H25N/c20-10-16-14-9-15(17(16)11-4-2-1-3-5-11)19-13-7-6-12(8-13)18(14)19/h6-7,11-19H,1-5,8-9H2
InChIKeyVFHMPWMDZNGMEP-UHFFFAOYSA-N
XLogP4.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 54.41
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

7-(hydroxymethyl)octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carbonitrile
CID 139797035
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
16-methoxy-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15-carbonitrile
CID 139828937
heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
CID 154522326
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene
CID 14458344
(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102321834
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
CID 100957910
2-(16-ethyl-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl)acetonitrile
CID 139828904
hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4,5-diol
CID 139797029
bicyclo[3.3.1]nonane-9-carbonitrile
CID 84649346
1,2,3,5-tetracyclohexyl-4-[4-(2,3,5,6-tetracyclohexylcyclohexyl)cyclohexyl]cyclohexane
CID 140538333

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 139711732) is 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is N#CC1C2CC(C1C1CCCCC1)C1C3C=CC(C3)C21.
What is the InChIKey of 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is VFHMPWMDZNGMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N/c20-10-16-14-9-15(17(16)11-4-2-1-3-5-11)19-13-7-6-12(8-13)18(14)19/h6-7,11-19H,1-5,8-9H2.
What are the key properties of 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 267.42 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 139711732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).