(1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile

C12H14N2 — CID 166466534

IUPAC(1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile
SMILESN#CC1NC[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@H]12
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/t6-,7+,8+,9-,10-,11?,12+/m1/s1
InChIKeyCVJJZRRWQSMFLV-DQXVNNGCSA-N
MW186.26 g/mol
LogP1.17
Rot. Bonds

About (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile

(1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile (PubChem CID 166466534) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile
PubChem CID166466534
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile
SMILESN#CC1NC[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@H]12
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/t6-,7+,8+,9-,10-,11?,12+/m1/s1
InChIKeyCVJJZRRWQSMFLV-DQXVNNGCSA-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 (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
The IUPAC name of (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile (CID 166466534) is (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
The canonical SMILES for (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile is N#CC1NC[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@H]12.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
The InChIKey is CVJJZRRWQSMFLV-DQXVNNGCSA-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/t6-,7+,8+,9-,10-,11?,12+/m1/s1.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile?
(1S,2S,6R,7R,8R,10S)-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 (1S,2S,6R,7R,8R,10S)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carbonitrile is sourced from PubChem (CID 166466534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).