4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile

C12H14N2 — CID 172700019

IUPAC4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile
SMILESN#CC1NCC2C3C=CC(C4CC34)C12
InChIInChI=1S/C12H14N2/c13-4-11-12-7-2-1-6(8-3-9(7)8)10(12)5-14-11/h1-2,6-12,14H,3,5H2
InChIKeyCVJJZRRWQSMFLV-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.17
Rot. Bonds

About 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile

4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile (PubChem CID 172700019) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile.

Molecular Properties

Compound Name4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile
PubChem CID172700019
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile
SMILESN#CC1NCC2C3C=CC(C4CC34)C12
InChIInChI=1S/C12H14N2/c13-4-11-12-7-2-1-6(8-3-9(7)8)10(12)5-14-11/h1-2,6-12,14H,3,5H2
InChIKeyCVJJZRRWQSMFLV-UHFFFAOYSA-N
XLogP1.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
The IUPAC name of 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile (CID 172700019) is 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile.
What is the SMILES notation for 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
The canonical SMILES for 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile is N#CC1NCC2C3C=CC(C4CC34)C12.
What is the InChIKey of 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
The InChIKey is CVJJZRRWQSMFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-4-11-12-7-2-1-6(8-3-9(7)8)10(12)5-14-11/h1-2,6-12,14H,3,5H2.
What are the key properties of 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile has a molecular weight of 186.26 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile is sourced from PubChem (CID 172700019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).