ethyl 1-formylpyrrole-2-carboxylate

C8H9NO3 — CID 69374156

IUPACethyl 1-formylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C=O
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-5-9(7)6-10/h3-6H,2H2,1H3
InChIKeyOTBPMGNOKDQQBT-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.70
Rot. Bonds3

About ethyl 1-formylpyrrole-2-carboxylate

ethyl 1-formylpyrrole-2-carboxylate (PubChem CID 69374156) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is ethyl 1-formylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-formylpyrrole-2-carboxylate
PubChem CID69374156
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Nameethyl 1-formylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C=O
InChIInChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-5-9(7)6-10/h3-6H,2H2,1H3
InChIKeyOTBPMGNOKDQQBT-UHFFFAOYSA-N
XLogP0.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
ethyl 1-(methylamino)pyrrole-2-carboxylate
CID 90307328
ethyl 1-formyl-3-methylpyrrole-2-carboxylate
CID 141045706
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylate
CID 105421898
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-formylpyrrole-2-carboxylate (CID 69374156) is ethyl 1-formylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-formylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-formylpyrrole-2-carboxylate is CCOC(=O)c1cccn1C=O.
What is the InChIKey of ethyl 1-formylpyrrole-2-carboxylate?
The InChIKey is OTBPMGNOKDQQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-12-8(11)7-4-3-5-9(7)6-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-formylpyrrole-2-carboxylate?
ethyl 1-formylpyrrole-2-carboxylate has a molecular weight of 167.16 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formylpyrrole-2-carboxylate is sourced from PubChem (CID 69374156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).