ethyl 5-methyl-1H-pyrrole-3-carboxylate

C8H11NO2 — CID 12586753

IUPACethyl 5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C)c1
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)9-5-7/h4-5,9H,3H2,1-2H3
InChIKeyKCDURADJPCIWEU-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.50
Rot. Bonds2

About ethyl 5-methyl-1H-pyrrole-3-carboxylate

ethyl 5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 12586753) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1H-pyrrole-3-carboxylate
PubChem CID12586753
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 5-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C)c1
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)9-5-7/h4-5,9H,3H2,1-2H3
InChIKeyKCDURADJPCIWEU-UHFFFAOYSA-N
XLogP1.50
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethyl 5-methyl-1H-pyrrole-3-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 5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1H-pyrrole-3-carboxylate (CID 12586753) is ethyl 5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(C)c1.
What is the InChIKey of ethyl 5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is KCDURADJPCIWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-6(2)9-5-7/h4-5,9H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 12586753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).