ethyl 3-acetyl-2H-pyrrole-5-carboxylate

C9H11NO3 — CID 158474233

IUPACethyl 3-acetyl-2H-pyrrole-5-carboxylate
SMILESCCOC(=O)C1=NCC(C(C)=O)=C1
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h4H,3,5H2,1-2H3
InChIKeyUBKNMJURVDTBSB-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.52
Rot. Bonds3

About ethyl 3-acetyl-2H-pyrrole-5-carboxylate

ethyl 3-acetyl-2H-pyrrole-5-carboxylate (PubChem CID 158474233) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 3-acetyl-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-2H-pyrrole-5-carboxylate
PubChem CID158474233
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 3-acetyl-2H-pyrrole-5-carboxylate
SMILESCCOC(=O)C1=NCC(C(C)=O)=C1
InChIInChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h4H,3,5H2,1-2H3
InChIKeyUBKNMJURVDTBSB-UHFFFAOYSA-N
XLogP0.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 54763129
ethyl 1,1-dioxo-1,2-thiazole-3-carboxylate
CID 70474629
ethyl pyridazine-4-carboxylate;hydron
CID 174586916
ethyl 6-nitro-4H-indole-2-carboxylate
CID 67269681
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 134997320

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2H-pyrrole-5-carboxylate?
The IUPAC name of ethyl 3-acetyl-2H-pyrrole-5-carboxylate (CID 158474233) is ethyl 3-acetyl-2H-pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-2H-pyrrole-5-carboxylate?
The canonical SMILES for ethyl 3-acetyl-2H-pyrrole-5-carboxylate is CCOC(=O)C1=NCC(C(C)=O)=C1.
What is the InChIKey of ethyl 3-acetyl-2H-pyrrole-5-carboxylate?
The InChIKey is UBKNMJURVDTBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 3-acetyl-2H-pyrrole-5-carboxylate?
ethyl 3-acetyl-2H-pyrrole-5-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 158474233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).