ethyl 3-formyl-1H-pyrrole-2-carboxylate

C8H9NO3 — CID 12572341

IUPACethyl 3-formyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1C=O
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)7-6(5-10)3-4-9-7/h3-5,9H,2H2,1H3
InChIKeyDHBCCUBZOOUZAX-UHFFFAOYSA-N
MW167.16 g/mol
LogP1.00
Rot. Bonds3

About ethyl 3-formyl-1H-pyrrole-2-carboxylate

ethyl 3-formyl-1H-pyrrole-2-carboxylate (PubChem CID 12572341) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl 3-formyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-1H-pyrrole-2-carboxylate
PubChem CID12572341
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethyl 3-formyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1C=O
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)7-6(5-10)3-4-9-7/h3-5,9H,2H2,1H3
InChIKeyDHBCCUBZOOUZAX-UHFFFAOYSA-N
XLogP1.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-formyl-1H-pyrrole-2-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-formyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-formyl-1H-pyrrole-2-carboxylate (CID 12572341) is ethyl 3-formyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1C=O.
What is the InChIKey of ethyl 3-formyl-1H-pyrrole-2-carboxylate?
The InChIKey is DHBCCUBZOOUZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-12-8(11)7-6(5-10)3-4-9-7/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 3-formyl-1H-pyrrole-2-carboxylate?
ethyl 3-formyl-1H-pyrrole-2-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 12572341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).