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

C17H11ClN2O4 — CID 6539498

IUPAC2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H11ClN2O4/c18-12-7-6-10(8-11(12)17(23)24)19-14-13(15(21)20-16(14)22)9-4-2-1-3-5-9/h1-8H,(H,23,24)(H2,19,20,21,22)
InChIKeyRLMJMTPRBLGCRP-UHFFFAOYSA-N
MW342.74 g/mol
LogP2.52
Rot. Bonds4

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

2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid (PubChem CID 6539498) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid
PubChem CID6539498
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid
SMILESO=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C17H11ClN2O4/c18-12-7-6-10(8-11(12)17(23)24)19-14-13(15(21)20-16(14)22)9-4-2-1-3-5-9/h1-8H,(H,23,24)(H2,19,20,21,22)
InChIKeyRLMJMTPRBLGCRP-UHFFFAOYSA-N
XLogP2.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 52.52
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 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid (CID 6539498) is 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid is O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
The InChIKey is RLMJMTPRBLGCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-12-7-6-10(8-11(12)17(23)24)19-14-13(15(21)20-16(14)22)9-4-2-1-3-5-9/h1-8H,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid?
2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid has a molecular weight of 342.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,5-dioxo-4-phenylpyrrol-3-yl)amino]benzoic acid is sourced from PubChem (CID 6539498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).