dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

C14H14N2O4 — CID 92526608

IUPACdimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H]([C@H](C#N)[C@@H]2C#N)[C@@H]1C(=O)OC
InChIInChI=1S/C14H14N2O4/c1-19-13(17)11-7-3-4-8(12(11)14(18)20-2)10(6-16)9(7)5-15/h3-4,7-12H,1-2H3/t7-,8+,9+,10-,11+,12-
InChIKeyRGRFZPGPQZACRF-WAODVVSYSA-N
MW274.28 g/mol
LogP0.66
Rot. Bonds2

About dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate

dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (PubChem CID 92526608) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
PubChem CID92526608
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namedimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=C[C@H]([C@H](C#N)[C@@H]2C#N)[C@@H]1C(=O)OC
InChIInChI=1S/C14H14N2O4/c1-19-13(17)11-7-3-4-8(12(11)14(18)20-2)10(6-16)9(7)5-15/h3-4,7-12H,1-2H3/t7-,8+,9+,10-,11+,12-
InChIKeyRGRFZPGPQZACRF-WAODVVSYSA-N
XLogP0.66
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate (CID 92526608) is dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2C=C[C@H]([C@H](C#N)[C@@H]2C#N)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
The InChIKey is RGRFZPGPQZACRF-WAODVVSYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-19-13(17)11-7-3-4-8(12(11)14(18)20-2)10(6-16)9(7)5-15/h3-4,7-12H,1-2H3/t7-,8+,9+,10-,11+,12-.
What are the key properties of dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4R,7R,8S)-7,8-dicyanobicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 92526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).