dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate

C11H15NO4 — CID 102364818

IUPACdimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C(C)=N1
InChIInChI=1S/C11H15NO4/c1-5-8-6-11(7(2)12-8,9(13)15-3)10(14)16-4/h5,8H,1,6H2,2-4H3
InChIKeyCPEZDRMRJRAOJB-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.74
Rot. Bonds3

About dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate

dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate (PubChem CID 102364818) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate
PubChem CID102364818
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namedimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C(C)=N1
InChIInChI=1S/C11H15NO4/c1-5-8-6-11(7(2)12-8,9(13)15-3)10(14)16-4/h5,8H,1,6H2,2-4H3
InChIKeyCPEZDRMRJRAOJB-UHFFFAOYSA-N
XLogP0.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate?
The IUPAC name of dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate (CID 102364818) is dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)C(C)=N1.
What is the InChIKey of dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate?
The InChIKey is CPEZDRMRJRAOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-8-6-11(7(2)12-8,9(13)15-3)10(14)16-4/h5,8H,1,6H2,2-4H3.
What are the key properties of dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate?
dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate has a molecular weight of 225.24 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenyl-5-methyl-2,3-dihydropyrrole-4,4-dicarboxylate is sourced from PubChem (CID 102364818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).