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

C13H13NO3 — CID 23008694

IUPAC1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC1=C(C(=O)O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H13NO3/c1-9-11(13(16)17)7-12(15)14(9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyMROOMSKYXDACBA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.78
Rot. Bonds3

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

1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 23008694) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID23008694
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESCC1=C(C(=O)O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H13NO3/c1-9-11(13(16)17)7-12(15)14(9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
InChIKeyMROOMSKYXDACBA-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid (CID 23008694) is 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid is CC1=C(C(=O)O)CC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is MROOMSKYXDACBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-11(13(16)17)7-12(15)14(9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17).
What are the key properties of 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid?
1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 23008694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).