ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate

C12H15NO5 — CID 88942384

IUPACethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate
SMILESCCCc1c(C=O)c(C=O)c(C(=O)OCC)n1O
InChIInChI=1S/C12H15NO5/c1-3-5-10-8(6-14)9(7-15)11(13(10)17)12(16)18-4-2/h6-7,17H,3-5H2,1-2H3
InChIKeyPMKXRMLZASJYMN-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.48
Rot. Bonds6

About ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate

ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate (PubChem CID 88942384) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate
PubChem CID88942384
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate
SMILESCCCc1c(C=O)c(C=O)c(C(=O)OCC)n1O
InChIInChI=1S/C12H15NO5/c1-3-5-10-8(6-14)9(7-15)11(13(10)17)12(16)18-4-2/h6-7,17H,3-5H2,1-2H3
InChIKeyPMKXRMLZASJYMN-UHFFFAOYSA-N
XLogP1.48
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate (CID 88942384) is ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate is CCCc1c(C=O)c(C=O)c(C(=O)OCC)n1O.
What is the InChIKey of ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate?
The InChIKey is PMKXRMLZASJYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-5-10-8(6-14)9(7-15)11(13(10)17)12(16)18-4-2/h6-7,17H,3-5H2,1-2H3.
What are the key properties of ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate?
ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-diformyl-1-hydroxy-5-propylpyrrole-2-carboxylate is sourced from PubChem (CID 88942384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).