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

C7H9NO4 — CID 54697090

IUPACmethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(O)CN(C)C1=O
InChIInChI=1S/C7H9NO4/c1-8-3-4(9)5(6(8)10)7(11)12-2/h9H,3H2,1-2H3
InChIKeyZGEXECARSHKGEH-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.56
Rot. Bonds1

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

methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (PubChem CID 54697090) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
PubChem CID54697090
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(O)CN(C)C1=O
InChIInChI=1S/C7H9NO4/c1-8-3-4(9)5(6(8)10)7(11)12-2/h9H,3H2,1-2H3
InChIKeyZGEXECARSHKGEH-UHFFFAOYSA-N
XLogP-0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate (CID 54697090) is methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is COC(=O)C1=C(O)CN(C)C1=O.
What is the InChIKey of methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
The InChIKey is ZGEXECARSHKGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-8-3-4(9)5(6(8)10)7(11)12-2/h9H,3H2,1-2H3.
What are the key properties of methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate?
methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate has a molecular weight of 171.15 g/mol, XLogP of -0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-1-methyl-5-oxo-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 54697090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).