2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid

C13H11IN2O5 — CID 54348985

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid
SMILESO=C(CI)Nc1ccc(C(=O)O)c(-n2c(O)ccc2O)c1
InChIInChI=1S/C13H11IN2O5/c14-6-10(17)15-7-1-2-8(13(20)21)9(5-7)16-11(18)3-4-12(16)19/h1-5,18-19H,6H2,(H,15,17)(H,20,21)
InChIKeyUEIUGBYNBHETEP-UHFFFAOYSA-N
MW402.14 g/mol
LogP1.96
Rot. Bonds4

About 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid

2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid (PubChem CID 54348985) has the molecular formula C13H11IN2O5 and a molecular weight of 402.14 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid
PubChem CID54348985
Molecular FormulaC13H11IN2O5
Molecular Weight402.14 g/mol
Exact Mass401.97
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid
SMILESO=C(CI)Nc1ccc(C(=O)O)c(-n2c(O)ccc2O)c1
InChIInChI=1S/C13H11IN2O5/c14-6-10(17)15-7-1-2-8(13(20)21)9(5-7)16-11(18)3-4-12(16)19/h1-5,18-19H,6H2,(H,15,17)(H,20,21)
InChIKeyUEIUGBYNBHETEP-UHFFFAOYSA-N
XLogP1.96
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid (CID 54348985) is 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid is O=C(CI)Nc1ccc(C(=O)O)c(-n2c(O)ccc2O)c1.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
The InChIKey is UEIUGBYNBHETEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O5/c14-6-10(17)15-7-1-2-8(13(20)21)9(5-7)16-11(18)3-4-12(16)19/h1-5,18-19H,6H2,(H,15,17)(H,20,21).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid has a molecular weight of 402.14 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-4-[(2-iodoacetyl)amino]benzoic acid is sourced from PubChem (CID 54348985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).