dimethyl 1H-pyrrole-3,4-dicarboxylate

C8H9NO4 — CID 5087326

IUPACdimethyl 1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c[nH]cc1C(=O)OC
InChIInChI=1S/C8H9NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h3-4,9H,1-2H3
InChIKeyHEDIMOSXPHKSMJ-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.59
Rot. Bonds2

About dimethyl 1H-pyrrole-3,4-dicarboxylate

dimethyl 1H-pyrrole-3,4-dicarboxylate (PubChem CID 5087326) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is dimethyl 1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1H-pyrrole-3,4-dicarboxylate
PubChem CID5087326
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namedimethyl 1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c[nH]cc1C(=O)OC
InChIInChI=1S/C8H9NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h3-4,9H,1-2H3
InChIKeyHEDIMOSXPHKSMJ-UHFFFAOYSA-N
XLogP0.59
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1H-pyrrole-3,4-dicarboxylate (CID 5087326) is dimethyl 1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1H-pyrrole-3,4-dicarboxylate is COC(=O)c1c[nH]cc1C(=O)OC.
What is the InChIKey of dimethyl 1H-pyrrole-3,4-dicarboxylate?
The InChIKey is HEDIMOSXPHKSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-12-7(10)5-3-9-4-6(5)8(11)13-2/h3-4,9H,1-2H3.
What are the key properties of dimethyl 1H-pyrrole-3,4-dicarboxylate?
dimethyl 1H-pyrrole-3,4-dicarboxylate has a molecular weight of 183.16 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 5087326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).