2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid

C15H13NO6 — CID 123438269

IUPAC2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid
SMILESO=C(O)C(Cc1ccc(-n2cccc2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H13NO6/c17-12(18)15(13(19)20,14(21)22)9-10-3-5-11(6-4-10)16-7-1-2-8-16/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXPDZJIYSYAWXSI-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.26
Rot. Bonds6

About 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid

2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid (PubChem CID 123438269) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid
PubChem CID123438269
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid
SMILESO=C(O)C(Cc1ccc(-n2cccc2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H13NO6/c17-12(18)15(13(19)20,14(21)22)9-10-3-5-11(6-4-10)16-7-1-2-8-16/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXPDZJIYSYAWXSI-UHFFFAOYSA-N
XLogP1.26
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid (CID 123438269) is 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid is O=C(O)C(Cc1ccc(-n2cccc2)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid?
The InChIKey is XPDZJIYSYAWXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c17-12(18)15(13(19)20,14(21)22)9-10-3-5-11(6-4-10)16-7-1-2-8-16/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid?
2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 123438269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).