(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile

C14H14N2 — CID 67778710

IUPAC(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile
SMILESN#C[C@@]12CCC[C@@]1(C#N)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14N2/c15-7-13-4-1-5-14(13,8-16)12-10-3-2-9(6-10)11(12)13/h2-3,9-12H,1,4-6H2/t9-,10+,11+,12-,13-,14-/m1/s1
InChIKeyLREDBVZWORFJHJ-GSZZWUTPSA-N
MW210.28 g/mol
LogP2.64
Rot. Bonds

About (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile

(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile (PubChem CID 67778710) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile
PubChem CID67778710
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile
SMILESN#C[C@@]12CCC[C@@]1(C#N)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C14H14N2/c15-7-13-4-1-5-14(13,8-16)12-10-3-2-9(6-10)11(12)13/h2-3,9-12H,1,4-6H2/t9-,10+,11+,12-,13-,14-/m1/s1
InChIKeyLREDBVZWORFJHJ-GSZZWUTPSA-N
XLogP2.64
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile?
The IUPAC name of (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile (CID 67778710) is (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile.
What is the SMILES notation for (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile?
The canonical SMILES for (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile is N#C[C@@]12CCC[C@@]1(C#N)[C@H]1[C@@H]2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile?
The InChIKey is LREDBVZWORFJHJ-GSZZWUTPSA-N. The full InChI is InChI=1S/C14H14N2/c15-7-13-4-1-5-14(13,8-16)12-10-3-2-9(6-10)11(12)13/h2-3,9-12H,1,4-6H2/t9-,10+,11+,12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile?
(1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile has a molecular weight of 210.28 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8S,9S)-tetracyclo[7.2.1.02,8.03,7]dodec-10-ene-3,7-dicarbonitrile is sourced from PubChem (CID 67778710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).