diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate

C13H19N3O4 — CID 69326532

IUPACdiethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)n1N=CN(C)C
InChIInChI=1S/C13H19N3O4/c1-5-19-12(17)10-7-8-11(13(18)20-6-2)16(10)14-9-15(3)4/h7-9H,5-6H2,1-4H3
InChIKeyUCWFECAKJXRFKQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.19
Rot. Bonds6

About diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate

diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate (PubChem CID 69326532) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate
PubChem CID69326532
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namediethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)n1N=CN(C)C
InChIInChI=1S/C13H19N3O4/c1-5-19-12(17)10-7-8-11(13(18)20-6-2)16(10)14-9-15(3)4/h7-9H,5-6H2,1-4H3
InChIKeyUCWFECAKJXRFKQ-UHFFFAOYSA-N
XLogP1.19
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-(dimethylaminomethylideneamino)-3,5-dimethylpyrrole-2,4-dicarboxylate
CID 69327509
ethyl 1-amino-5-formylpyrrole-2-carboxylate
CID 137367564
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl (7E)-7-(dimethylaminomethylidene)-8-oxo-5,6-dihydroindolizine-3-carboxylate
CID 171855014
ethyl 1-(1-ethoxy-1,3-dioxopropan-2-yl)-5-methylpyrrole-2-carboxylate
CID 91480381
ethyl 1-formylpyrrole-2-carboxylate
CID 69374156
ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
CID 140840681
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
diethyl 1-amino-5-methylpyrrole-2,4-dicarboxylate
CID 167528912
ethyl 2-[2-(dimethylamino)ethyl]pyrazole-3-carboxylate
CID 155487137
ethyl 8-[(Z)-hydroxyiminomethyl]indolizine-5-carboxylate
CID 86685520

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate (CID 69326532) is diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCC)n1N=CN(C)C.
What is the InChIKey of diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate?
The InChIKey is UCWFECAKJXRFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-5-19-12(17)10-7-8-11(13(18)20-6-2)16(10)14-9-15(3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate?
diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate has a molecular weight of 281.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(dimethylaminomethylideneamino)pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 69326532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).