3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid

C17H12N2O4 — CID 6539491

IUPAC3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12N2O4/c20-15-13(10-5-2-1-3-6-10)14(16(21)19-15)18-12-8-4-7-11(9-12)17(22)23/h1-9H,(H,22,23)(H2,18,19,20,21)
InChIKeyBOKIQWSDLBGRGI-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.86
Rot. Bonds4

About 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid

3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid (PubChem CID 6539491) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid
PubChem CID6539491
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12N2O4/c20-15-13(10-5-2-1-3-6-10)14(16(21)19-15)18-12-8-4-7-11(9-12)17(22)23/h1-9H,(H,22,23)(H2,18,19,20,21)
InChIKeyBOKIQWSDLBGRGI-UHFFFAOYSA-N
XLogP1.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
The IUPAC name of 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid (CID 6539491) is 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid is O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
The InChIKey is BOKIQWSDLBGRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-15-13(10-5-2-1-3-6-10)14(16(21)19-15)18-12-8-4-7-11(9-12)17(22)23/h1-9H,(H,22,23)(H2,18,19,20,21).
What are the key properties of 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid is sourced from PubChem (CID 6539491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).