ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

C8H11NO4 — CID 54677458

IUPACethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C8H11NO4/c1-3-13-8(12)5-4-9(2)7(11)6(5)10/h10H,3-4H2,1-2H3
InChIKeyDSDSKBLQRIVSTN-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.17
Rot. Bonds2

About ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 54677458) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID54677458
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C)C1
InChIInChI=1S/C8H11NO4/c1-3-13-8(12)5-4-9(2)7(11)6(5)10/h10H,3-4H2,1-2H3
InChIKeyDSDSKBLQRIVSTN-UHFFFAOYSA-N
XLogP-0.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate (CID 54677458) is ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(C)C1.
What is the InChIKey of ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is DSDSKBLQRIVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-13-8(12)5-4-9(2)7(11)6(5)10/h10H,3-4H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54677458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).