1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

C12H11NO4 — CID 57484784

IUPAC1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C12H11NO4/c14-10-9(12(16)17)7-13(11(10)15)6-8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,16,17)
InChIKeyBCTGMXZOKICDHI-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.93
Rot. Bonds3

About 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid

1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 57484784) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID57484784
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C12H11NO4/c14-10-9(12(16)17)7-13(11(10)15)6-8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,16,17)
InChIKeyBCTGMXZOKICDHI-UHFFFAOYSA-N
XLogP0.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid (CID 57484784) is 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is O=C(O)C1=C(O)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is BCTGMXZOKICDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10-9(12(16)17)7-13(11(10)15)6-8-4-2-1-3-5-8/h1-5,14H,6-7H2,(H,16,17).
What are the key properties of 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid?
1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 57484784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).