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

C13H11IN2O5 — CID 54091913

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate
SMILESO=C(CI)Nc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C13H11IN2O5/c14-7-10(17)15-9-3-1-8(2-4-9)13(20)21-16-11(18)5-6-12(16)19/h1-6,18-19H,7H2,(H,15,17)
InChIKeyMULKABYCPDFRJB-UHFFFAOYSA-N
MW402.14 g/mol
LogP1.54
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate (PubChem CID 54091913) has the molecular formula C13H11IN2O5 and a molecular weight of 402.14 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate
PubChem CID54091913
Molecular FormulaC13H11IN2O5
Molecular Weight402.14 g/mol
Exact Mass401.97
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate
SMILESO=C(CI)Nc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C13H11IN2O5/c14-7-10(17)15-9-3-1-8(2-4-9)13(20)21-16-11(18)5-6-12(16)19/h1-6,18-19H,7H2,(H,15,17)
InChIKeyMULKABYCPDFRJB-UHFFFAOYSA-N
XLogP1.54
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate (CID 54091913) is (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate is O=C(CI)Nc1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate?
The InChIKey is MULKABYCPDFRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O5/c14-7-10(17)15-9-3-1-8(2-4-9)13(20)21-16-11(18)5-6-12(16)19/h1-6,18-19H,7H2,(H,15,17).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate has a molecular weight of 402.14 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]benzoate is sourced from PubChem (CID 54091913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).