4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid

C15H11N3O4 — CID 897520

IUPAC4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C15H11N3O4/c19-13-12(16-15(22)17-13)8-11-2-1-7-18(11)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,22)/b12-8+
InChIKeyWMOKBKUDIRNAKD-XYOKQWHBSA-N
MW297.27 g/mol
LogP1.36
Rot. Bonds3

About 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid

4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid (PubChem CID 897520) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
PubChem CID897520
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1
InChIInChI=1S/C15H11N3O4/c19-13-12(16-15(22)17-13)8-11-2-1-7-18(11)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,22)/b12-8+
InChIKeyWMOKBKUDIRNAKD-XYOKQWHBSA-N
XLogP1.36
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid (CID 897520) is 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid is O=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1.
What is the InChIKey of 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is WMOKBKUDIRNAKD-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-13-12(16-15(22)17-13)8-11-2-1-7-18(11)10-5-3-9(4-6-10)14(20)21/h1-8H,(H,20,21)(H2,16,17,19,22)/b12-8+.
What are the key properties of 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid?
4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 897520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).