ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate

C8H11NO3 — CID 135418897

IUPACethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)CN=C1C
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)7-5(2)9-4-6(7)10/h10H,3-4H2,1-2H3
InChIKeyZJYHAOPUUXYAMQ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.84
Rot. Bonds2

About ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate

ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate (PubChem CID 135418897) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate
PubChem CID135418897
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(O)CN=C1C
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)7-5(2)9-4-6(7)10/h10H,3-4H2,1-2H3
InChIKeyZJYHAOPUUXYAMQ-UHFFFAOYSA-N
XLogP0.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate (CID 135418897) is ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(O)CN=C1C.
What is the InChIKey of ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate?
The InChIKey is ZJYHAOPUUXYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-12-8(11)7-5(2)9-4-6(7)10/h10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate?
ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-methyl-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 135418897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).