(1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile

C12H13NO4 — CID 10537703

IUPAC(1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCO[C@]12C=C[C@H](C[C@@H]1C#N)[C@](C=O)(OC)C2=O
InChIInChI=1S/C12H13NO4/c1-16-11-4-3-8(5-9(11)6-13)12(7-14,17-2)10(11)15/h3-4,7-9H,5H2,1-2H3/t8-,9-,11-,12+/m1/s1
InChIKeyWLAUBHZKJIAXLM-IQIPOGNMSA-N
MW235.24 g/mol
LogP0.25
Rot. Bonds3

About (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile

(1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 10537703) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID10537703
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESCO[C@]12C=C[C@H](C[C@@H]1C#N)[C@](C=O)(OC)C2=O
InChIInChI=1S/C12H13NO4/c1-16-11-4-3-8(5-9(11)6-13)12(7-14,17-2)10(11)15/h3-4,7-9H,5H2,1-2H3/t8-,9-,11-,12+/m1/s1
InChIKeyWLAUBHZKJIAXLM-IQIPOGNMSA-N
XLogP0.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 10537703) is (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile is CO[C@]12C=C[C@H](C[C@@H]1C#N)[C@](C=O)(OC)C2=O.
What is the InChIKey of (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is WLAUBHZKJIAXLM-IQIPOGNMSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11-4-3-8(5-9(11)6-13)12(7-14,17-2)10(11)15/h3-4,7-9H,5H2,1-2H3/t8-,9-,11-,12+/m1/s1.
What are the key properties of (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile?
(1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 235.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R)-8-formyl-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 10537703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).