1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C13H11IN2O8S — CID 54073675

IUPAC1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESNc1cc(C(=O)CI)ccc1C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H11IN2O8S/c14-5-9(17)6-1-2-7(8(15)3-6)13(20)24-16-11(18)4-10(12(16)19)25(21,22)23/h1-4,18-19H,5,15H2,(H,21,22,23)
InChIKeyMIFLTDPWYRMXBF-UHFFFAOYSA-N
MW482.21 g/mol
LogP0.61
Rot. Bonds5

About 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54073675) has the molecular formula C13H11IN2O8S and a molecular weight of 482.21 g/mol. Its IUPAC name is 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54073675
Molecular FormulaC13H11IN2O8S
Molecular Weight482.21 g/mol
Exact Mass481.93
IUPAC Name1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESNc1cc(C(=O)CI)ccc1C(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H11IN2O8S/c14-5-9(17)6-1-2-7(8(15)3-6)13(20)24-16-11(18)4-10(12(16)19)25(21,22)23/h1-4,18-19H,5,15H2,(H,21,22,23)
InChIKeyMIFLTDPWYRMXBF-UHFFFAOYSA-N
XLogP0.61
TPSA169.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.21
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54073675) is 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is Nc1cc(C(=O)CI)ccc1C(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is MIFLTDPWYRMXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O8S/c14-5-9(17)6-1-2-7(8(15)3-6)13(20)24-16-11(18)4-10(12(16)19)25(21,22)23/h1-4,18-19H,5,15H2,(H,21,22,23).
What are the key properties of 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 482.21 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(2-iodoacetyl)benzoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54073675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).