(1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile

C16H20N2 — CID 10538037

IUPAC(1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile
SMILESC[C@@H]1CC[C@@H]2[C@H]3C(C#N)=C(C#N)[C@H](C[C@H]31)C2(C)C
InChIInChI=1S/C16H20N2/c1-9-4-5-13-15-10(9)6-14(16(13,2)3)11(7-17)12(15)8-18/h9-10,13-15H,4-6H2,1-3H3/t9-,10+,13-,14+,15-/m1/s1
InChIKeyUNYXGOAFVNOIPA-AVFNUOGKSA-N
MW240.35 g/mol
LogP3.67
Rot. Bonds

About (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile

(1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile (PubChem CID 10538037) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile.

Molecular Properties

Compound Name(1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile
PubChem CID10538037
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name(1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile
SMILESC[C@@H]1CC[C@@H]2[C@H]3C(C#N)=C(C#N)[C@H](C[C@H]31)C2(C)C
InChIInChI=1S/C16H20N2/c1-9-4-5-13-15-10(9)6-14(16(13,2)3)11(7-17)12(15)8-18/h9-10,13-15H,4-6H2,1-3H3/t9-,10+,13-,14+,15-/m1/s1
InChIKeyUNYXGOAFVNOIPA-AVFNUOGKSA-N
XLogP3.67
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile with MolForge

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Related Compounds

(1S,4R,5S,8R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-10,11-dicarbonitrile
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CID 15775267
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638
1,5,9-trimethyltricyclo[6.2.2.02,6]dodec-9-ene
CID 25203405
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
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CID 54163825
ethane;(1R,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979197
ethane;(2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979252
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230
2-[(4R,4aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]-2-methyloxirane
CID 89167305

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
The IUPAC name of (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile (CID 10538037) is (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile.
What is the SMILES notation for (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
The canonical SMILES for (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile is C[C@@H]1CC[C@@H]2[C@H]3C(C#N)=C(C#N)[C@H](C[C@H]31)C2(C)C.
What is the InChIKey of (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
The InChIKey is UNYXGOAFVNOIPA-AVFNUOGKSA-N. The full InChI is InChI=1S/C16H20N2/c1-9-4-5-13-15-10(9)6-14(16(13,2)3)11(7-17)12(15)8-18/h9-10,13-15H,4-6H2,1-3H3/t9-,10+,13-,14+,15-/m1/s1.
What are the key properties of (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile?
(1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7S,8S)-2,2,6-trimethyltricyclo[5.3.1.03,8]undec-9-ene-9,10-dicarbonitrile is sourced from PubChem (CID 10538037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).