ethyl 5-methyl-2H-pyrrole-4-carboxylate

C8H11NO2 — CID 164956356

IUPACethyl 5-methyl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CCN=C1C
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4H,3,5H2,1-2H3
InChIKeyPWOFKRVUKWVZHE-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.95
Rot. Bonds2

About ethyl 5-methyl-2H-pyrrole-4-carboxylate

ethyl 5-methyl-2H-pyrrole-4-carboxylate (PubChem CID 164956356) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is ethyl 5-methyl-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2H-pyrrole-4-carboxylate
PubChem CID164956356
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameethyl 5-methyl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=CCN=C1C
InChIInChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4H,3,5H2,1-2H3
InChIKeyPWOFKRVUKWVZHE-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 5-methyl-3-oxo-1,2-dihydropyrrole-4-carboxylate
CID 135418897
ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 159032743
ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 160617457
ethyl (E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enoate
CID 143575655
ethyl 5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
CID 158846948
ethyl 5-(trifluoromethyl)-2H-pyrrole-3-carboxylate
CID 167554693
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
4-(2-Ethoxyethylidene)-3-methyl-1,2-oxazol-5-one
CID 67870181
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
ethyl 3H-pyridin-1-ium-4-carboxylate
CID 90965285
methyl 2-(C,N-dimethylcarbonimidoyl)penta-2,4-dienoate
CID 123289253
Ethyl 2-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
CID 123297765

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2H-pyrrole-4-carboxylate (CID 164956356) is ethyl 5-methyl-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2H-pyrrole-4-carboxylate is CCOC(=O)C1=CCN=C1C.
What is the InChIKey of ethyl 5-methyl-2H-pyrrole-4-carboxylate?
The InChIKey is PWOFKRVUKWVZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-11-8(10)7-4-5-9-6(7)2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 5-methyl-2H-pyrrole-4-carboxylate?
ethyl 5-methyl-2H-pyrrole-4-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 164956356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).