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

C9H13NO4 — CID 22937798

IUPAC4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
SMILESCOC1=C(C(=O)O)CN(C(C)C)C1=O
InChIInChI=1S/C9H13NO4/c1-5(2)10-4-6(9(12)13)7(14-3)8(10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyPGVHKIVVJRAGLW-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.22
Rot. Bonds3

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

4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid (PubChem CID 22937798) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
PubChem CID22937798
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid
SMILESCOC1=C(C(=O)O)CN(C(C)C)C1=O
InChIInChI=1S/C9H13NO4/c1-5(2)10-4-6(9(12)13)7(14-3)8(10)11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyPGVHKIVVJRAGLW-UHFFFAOYSA-N
XLogP0.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid (CID 22937798) is 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid is COC1=C(C(=O)O)CN(C(C)C)C1=O.
What is the InChIKey of 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
The InChIKey is PGVHKIVVJRAGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(2)10-4-6(9(12)13)7(14-3)8(10)11/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid?
4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-oxo-1-propan-2-yl-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 22937798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).