ethyl 3-formylpyrrole-1-carboxylate

C8H9NO3 — CID 12825643

IUPACethyl 3-formylpyrrole-1-carboxylate
SMILESCCOC(=O)n1ccc(C=O)c1
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)9-4-3-7(5-9)6-10/h3-6H,2H2,1H3
InChIKeyDJRNGEMHPLQJRB-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.31
Rot. Bonds2

About ethyl 3-formylpyrrole-1-carboxylate

ethyl 3-formylpyrrole-1-carboxylate (PubChem CID 12825643) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl 3-formylpyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-formylpyrrole-1-carboxylate
PubChem CID12825643
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethyl 3-formylpyrrole-1-carboxylate
SMILESCCOC(=O)n1ccc(C=O)c1
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)9-4-3-7(5-9)6-10/h3-6H,2H2,1H3
InChIKeyDJRNGEMHPLQJRB-UHFFFAOYSA-N
XLogP1.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-formylpyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formylpyrrole-1-carboxylate?
The IUPAC name of ethyl 3-formylpyrrole-1-carboxylate (CID 12825643) is ethyl 3-formylpyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-formylpyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-formylpyrrole-1-carboxylate is CCOC(=O)n1ccc(C=O)c1.
What is the InChIKey of ethyl 3-formylpyrrole-1-carboxylate?
The InChIKey is DJRNGEMHPLQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-12-8(11)9-4-3-7(5-9)6-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-formylpyrrole-1-carboxylate?
ethyl 3-formylpyrrole-1-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formylpyrrole-1-carboxylate is sourced from PubChem (CID 12825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).