dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C12H8N2O5 — CID 134885145

IUPACdimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(C#N)=C2C#N
InChIInChI=1S/C12H8N2O5/c1-17-11(15)7-8(12(16)18-2)10-6(4-14)5(3-13)9(7)19-10/h9-10H,1-2H3/t9-,10+
InChIKeyGHBASMIMBAAKAE-AOOOYVTPSA-N
MW260.20 g/mol
LogP-0.25
Rot. Bonds2

About dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 134885145) has the molecular formula C12H8N2O5 and a molecular weight of 260.20 g/mol. Its IUPAC name is dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID134885145
Molecular FormulaC12H8N2O5
Molecular Weight260.20 g/mol
Exact Mass260.04
IUPAC Namedimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(C#N)=C2C#N
InChIInChI=1S/C12H8N2O5/c1-17-11(15)7-8(12(16)18-2)10-6(4-14)5(3-13)9(7)19-10/h9-10H,1-2H3/t9-,10+
InChIKeyGHBASMIMBAAKAE-AOOOYVTPSA-N
XLogP-0.25
TPSA109.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 134885145) is dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(C#N)=C2C#N.
What is the InChIKey of dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is GHBASMIMBAAKAE-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H8N2O5/c1-17-11(15)7-8(12(16)18-2)10-6(4-14)5(3-13)9(7)19-10/h9-10H,1-2H3/t9-,10+.
What are the key properties of dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 260.20 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R)-5,6-dicyano-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 134885145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).