ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate

C11H17NO2 — CID 597294

IUPACethyl 2,5-diethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(CC)[nH]c1CC
InChIInChI=1S/C11H17NO2/c1-4-8-7-9(10(5-2)12-8)11(13)14-6-3/h7,12H,4-6H2,1-3H3
InChIKeyGUSHRMGLCZFOCM-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate

ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate (PubChem CID 597294) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-diethyl-1H-pyrrole-3-carboxylate
PubChem CID597294
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2,5-diethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(CC)[nH]c1CC
InChIInChI=1S/C11H17NO2/c1-4-8-7-9(10(5-2)12-8)11(13)14-6-3/h7,12H,4-6H2,1-3H3
InChIKeyGUSHRMGLCZFOCM-UHFFFAOYSA-N
XLogP2.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate (CID 597294) is ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(CC)[nH]c1CC.
What is the InChIKey of ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GUSHRMGLCZFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-8-7-9(10(5-2)12-8)11(13)14-6-3/h7,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-diethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).