2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid

C13H11NO3 — CID 67038933

IUPAC2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)O
InChIInChI=1S/C13H11NO3/c1-8-10(12(15)13(16)17)7-11(14-8)9-5-3-2-4-6-9/h2-7,14H,1H3,(H,16,17)
InChIKeyZRBOKMCFDBJZDP-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.26
Rot. Bonds3

About 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid

2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid (PubChem CID 67038933) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid
PubChem CID67038933
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)O
InChIInChI=1S/C13H11NO3/c1-8-10(12(15)13(16)17)7-11(14-8)9-5-3-2-4-6-9/h2-7,14H,1H3,(H,16,17)
InChIKeyZRBOKMCFDBJZDP-UHFFFAOYSA-N
XLogP2.26
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid (CID 67038933) is 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid is Cc1[nH]c(-c2ccccc2)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid?
The InChIKey is ZRBOKMCFDBJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8-10(12(15)13(16)17)7-11(14-8)9-5-3-2-4-6-9/h2-7,14H,1H3,(H,16,17).
What are the key properties of 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid?
2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid has a molecular weight of 229.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 67038933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).