diethyl 1H-pyrrole-2,4-dicarboxylate

C10H13NO4 — CID 12711558

IUPACdiethyl 1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1
InChIInChI=1S/C10H13NO4/c1-3-14-9(12)7-5-8(11-6-7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
InChIKeySQDULIUHZHMBIC-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.37
Rot. Bonds4

About diethyl 1H-pyrrole-2,4-dicarboxylate

diethyl 1H-pyrrole-2,4-dicarboxylate (PubChem CID 12711558) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is diethyl 1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1H-pyrrole-2,4-dicarboxylate
PubChem CID12711558
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namediethyl 1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1
InChIInChI=1S/C10H13NO4/c1-3-14-9(12)7-5-8(11-6-7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3
InChIKeySQDULIUHZHMBIC-UHFFFAOYSA-N
XLogP1.37
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl 1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1H-pyrrole-2,4-dicarboxylate (CID 12711558) is diethyl 1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c[nH]c(C(=O)OCC)c1.
What is the InChIKey of diethyl 1H-pyrrole-2,4-dicarboxylate?
The InChIKey is SQDULIUHZHMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-14-9(12)7-5-8(11-6-7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3.
What are the key properties of diethyl 1H-pyrrole-2,4-dicarboxylate?
diethyl 1H-pyrrole-2,4-dicarboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 12711558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).