tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile

C13H15N — CID 19905085

IUPACtetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile
SMILESN#CC12CCC(C1)C1C3C=CC(C3)C12
InChIInChI=1S/C13H15N/c14-7-13-4-3-10(6-13)11-8-1-2-9(5-8)12(11)13/h1-2,8-12H,3-6H2
InChIKeyDUYKTQCHJPFEFP-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.75
Rot. Bonds

About tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile

tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile (PubChem CID 19905085) 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-4-ene-1-carbonitrile.

Molecular Properties

Compound Nametetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile
PubChem CID19905085
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Nametetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile
SMILESN#CC12CCC(C1)C1C3C=CC(C3)C12
InChIInChI=1S/C13H15N/c14-7-13-4-3-10(6-13)11-8-1-2-9(5-8)12(11)13/h1-2,8-12H,3-6H2
InChIKeyDUYKTQCHJPFEFP-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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
Tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 22998777
(2R)-2-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 260733
(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile
CID 13214963
(1S,2S,5R,8S)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile
CID 21668229
9,9,10-Trimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 13652387
4-Methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
CID 19088988
9,9-Dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 19434716
1,6-Dimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 22480581
1,6,9-Trimethyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 54112928

Frequently Asked Questions

What is the IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile?
The IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile (CID 19905085) is tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile.
What is the SMILES notation for tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile?
The canonical SMILES for tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile is N#CC12CCC(C1)C1C3C=CC(C3)C12.
What is the InChIKey of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile?
The InChIKey is DUYKTQCHJPFEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c14-7-13-4-3-10(6-13)11-8-1-2-9(5-8)12(11)13/h1-2,8-12H,3-6H2.
What are the key properties of tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile?
tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile has a molecular weight of 185.27 g/mol, XLogP of 2.75, 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-4-ene-1-carbonitrile is sourced from PubChem (CID 19905085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).