1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

C9H13NO6 — CID 54691728

IUPAC1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCOC(CN1CC(C(=O)O)=C(O)C1=O)OC
InChIInChI=1S/C9H13NO6/c1-15-6(16-2)4-10-3-5(9(13)14)7(11)8(10)12/h6,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyXDUDACNCYDQIKQ-UHFFFAOYSA-N
MW231.20 g/mol
LogP-0.66
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691728) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691728
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCOC(CN1CC(C(=O)O)=C(O)C1=O)OC
InChIInChI=1S/C9H13NO6/c1-15-6(16-2)4-10-3-5(9(13)14)7(11)8(10)12/h6,11H,3-4H2,1-2H3,(H,13,14)
InChIKeyXDUDACNCYDQIKQ-UHFFFAOYSA-N
XLogP-0.66
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691728) is 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is COC(CN1CC(C(=O)O)=C(O)C1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is XDUDACNCYDQIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c1-15-6(16-2)4-10-3-5(9(13)14)7(11)8(10)12/h6,11H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).