dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C13H12N2O4 — CID 548816

IUPACdimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1(C#N)C2C=CC(C2)C1(C#N)C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-10(16)12(6-14)8-3-4-9(5-8)13(12,7-15)11(17)19-2/h3-4,8-9H,5H2,1-2H3
InChIKeyHJTTWFMWNBMQGI-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.56
Rot. Bonds2

About dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 548816) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID548816
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namedimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1(C#N)C2C=CC(C2)C1(C#N)C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-10(16)12(6-14)8-3-4-9(5-8)13(12,7-15)11(17)19-2/h3-4,8-9H,5H2,1-2H3
InChIKeyHJTTWFMWNBMQGI-UHFFFAOYSA-N
XLogP0.56
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 12873900
2,3-dichloro-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134123583
cis-dimethyl (1S,2R)-1,2-dicyano-3-(furan-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 122214502
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 110194732
cis-methyl (1S,3R)-1-cyano-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 177456537
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
dimethyl 2-cyanocyclopent-3-ene-1,2-dicarboxylate
CID 13061094
dimethyl (1S,4S,7R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 10869421
dimethyl (1R,4S,7S,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-8,9-dicarboxylate
CID 98158983
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
dimethyl 3,9-dioxo-6-sulfanylidene-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-diene-2,10-dicarboxylate
CID 75089882
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 548816) is dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1(C#N)C2C=CC(C2)C1(C#N)C(=O)OC.
What is the InChIKey of dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is HJTTWFMWNBMQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-10(16)12(6-14)8-3-4-9(5-8)13(12,7-15)11(17)19-2/h3-4,8-9H,5H2,1-2H3.
What are the key properties of dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dicyanobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 548816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).