4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid

C7H9NO4 — CID 22937854

IUPAC4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCOC1=C(C(=O)O)CN(C)C1=O
InChIInChI=1S/C7H9NO4/c1-8-3-4(7(10)11)5(12-2)6(8)9/h3H2,1-2H3,(H,10,11)
InChIKeyKKKKLLLXVWUMLI-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.56
Rot. Bonds2

About 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid

4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 22937854) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID22937854
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCOC1=C(C(=O)O)CN(C)C1=O
InChIInChI=1S/C7H9NO4/c1-8-3-4(7(10)11)5(12-2)6(8)9/h3H2,1-2H3,(H,10,11)
InChIKeyKKKKLLLXVWUMLI-UHFFFAOYSA-N
XLogP-0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid (CID 22937854) is 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid is COC1=C(C(=O)O)CN(C)C1=O.
What is the InChIKey of 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is KKKKLLLXVWUMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-8-3-4(7(10)11)5(12-2)6(8)9/h3H2,1-2H3,(H,10,11).
What are the key properties of 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid?
4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 22937854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).