dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate

C15H20N2O5 — CID 134846489

IUPACdimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=C(C)C1C(=O)N2N(C)C
InChIInChI=1S/C15H20N2O5/c1-8-7-15(2)11(14(20)22-6)10(13(19)21-5)9(8)12(18)17(15)16(3)4/h7,9H,1-6H3
InChIKeyBMWXRNPNZCJXRP-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.28
Rot. Bonds3

About dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate

dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate (PubChem CID 134846489) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
PubChem CID134846489
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namedimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=C(C)C1C(=O)N2N(C)C
InChIInChI=1S/C15H20N2O5/c1-8-7-15(2)11(14(20)22-6)10(13(19)21-5)9(8)12(18)17(15)16(3)4/h7,9H,1-6H3
InChIKeyBMWXRNPNZCJXRP-UHFFFAOYSA-N
XLogP0.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 101269112
dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 623667
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190
dimethyl (1S,4R)-1-methyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10785813
dimethyl 4-tert-butyl-2,6,11,12-tetramethyltricyclo[6.2.2.01,7]dodeca-2,4,6,9,11-pentaene-9,10-dicarboxylate
CID 15252540
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
tetramethyl 6,8,9a-trimethylquinolizine-1,2,3,4-tetracarboxylate
CID 102437181
methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 71215345
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl 5-hydroxy-4-oxobicyclo[3.2.2]nona-2,6,8-triene-6,7-dicarboxylate
CID 134859462
ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 98456039

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
The IUPAC name of dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate (CID 134846489) is dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
The canonical SMILES for dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)C=C(C)C1C(=O)N2N(C)C.
What is the InChIKey of dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
The InChIKey is BMWXRNPNZCJXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-8-7-15(2)11(14(20)22-6)10(13(19)21-5)9(8)12(18)17(15)16(3)4/h7,9H,1-6H3.
What are the key properties of dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate?
dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(dimethylamino)-1,8-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate is sourced from PubChem (CID 134846489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).