ethyl 3-methyl-1H-pyrrole-2-carboxylate

C8H11NO2 — CID 5324582

IUPACethyl 3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1C
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-6(2)4-5-9-7/h4-5,9H,3H2,1-2H3
InChIKeyFGILMAYWLMWCQA-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.50
Rot. Bonds2

About ethyl 3-methyl-1H-pyrrole-2-carboxylate

ethyl 3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 5324582) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1H-pyrrole-2-carboxylate
PubChem CID5324582
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1C
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-6(2)4-5-9-7/h4-5,9H,3H2,1-2H3
InChIKeyFGILMAYWLMWCQA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1H-pyrrole-2-carboxylate (CID 5324582) is ethyl 3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1C.
What is the InChIKey of ethyl 3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is FGILMAYWLMWCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-11-8(10)7-6(2)4-5-9-7/h4-5,9H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-1H-pyrrole-2-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 3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5324582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).