ethyl 4-methyl-3H-pyrrole-3-carboxylate

C8H11NO2 — CID 45090136

IUPACethyl 4-methyl-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C=NC=C1C
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,7H,3H2,1-2H3
InChIKeyWSUNKABPHUQMIA-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.15
Rot. Bonds2

About ethyl 4-methyl-3H-pyrrole-3-carboxylate

ethyl 4-methyl-3H-pyrrole-3-carboxylate (PubChem CID 45090136) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 4-methyl-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3H-pyrrole-3-carboxylate
PubChem CID45090136
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 4-methyl-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C=NC=C1C
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,7H,3H2,1-2H3
InChIKeyWSUNKABPHUQMIA-UHFFFAOYSA-N
XLogP1.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-methyl-3H-pyrrole-3-carboxylate (CID 45090136) is ethyl 4-methyl-3H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-3H-pyrrole-3-carboxylate is CCOC(=O)C1C=NC=C1C.
What is the InChIKey of ethyl 4-methyl-3H-pyrrole-3-carboxylate?
The InChIKey is WSUNKABPHUQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-9-4-6(7)2/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-3H-pyrrole-3-carboxylate?
ethyl 4-methyl-3H-pyrrole-3-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 45090136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).