(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile

C16H12N4 — CID 13214963

IUPAC(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2C=C3[C@@H]4CC[C@@H](C4)[C@@]3(C2)C1(C#N)C#N
InChIInChI=1S/C16H12N4/c17-6-14(7-18)12-4-13-10-1-2-11(3-10)16(13,5-12)15(14,8-19)9-20/h4,10-12H,1-3,5H2/t10-,11+,12+,16-/m1/s1
InChIKeyKIIXCFLMWLNTRG-KZTGVZKYSA-N
MW260.30 g/mol
LogP2.43
Rot. Bonds

About (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile

(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile (PubChem CID 13214963) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile.

Molecular Properties

Compound Name(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile
PubChem CID13214963
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2C=C3[C@@H]4CC[C@@H](C4)[C@@]3(C2)C1(C#N)C#N
InChIInChI=1S/C16H12N4/c17-6-14(7-18)12-4-13-10-1-2-11(3-10)16(13,5-12)15(14,8-19)9-20/h4,10-12H,1-3,5H2/t10-,11+,12+,16-/m1/s1
InChIKeyKIIXCFLMWLNTRG-KZTGVZKYSA-N
XLogP2.43
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile?
The IUPAC name of (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile (CID 13214963) is (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile.
What is the SMILES notation for (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile?
The canonical SMILES for (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile is N#CC1(C#N)[C@H]2C=C3[C@@H]4CC[C@@H](C4)[C@@]3(C2)C1(C#N)C#N.
What is the InChIKey of (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile?
The InChIKey is KIIXCFLMWLNTRG-KZTGVZKYSA-N. The full InChI is InChI=1S/C16H12N4/c17-6-14(7-18)12-4-13-10-1-2-11(3-10)16(13,5-12)15(14,8-19)9-20/h4,10-12H,1-3,5H2/t10-,11+,12+,16-/m1/s1.
What are the key properties of (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile?
(1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R)-tetracyclo[6.2.1.12,5.01,6]dodec-6-ene-9,9,10,10-tetracarbonitrile is sourced from PubChem (CID 13214963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).