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

C13H11IN2O5 — CID 54431260

IUPAC2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C(I)n1c(O)ccc1O
InChIInChI=1S/C13H11IN2O5/c14-11(16-9(17)5-6-10(16)18)12(19)15-8-4-2-1-3-7(8)13(20)21/h1-6,11,17-18H,(H,15,19)(H,20,21)
InChIKeyWHQFXWCPWAVCSJ-UHFFFAOYSA-N
MW402.14 g/mol
LogP2.17
Rot. Bonds4

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

2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid (PubChem CID 54431260) has the molecular formula C13H11IN2O5 and a molecular weight of 402.14 g/mol. Its IUPAC name is 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid
PubChem CID54431260
Molecular FormulaC13H11IN2O5
Molecular Weight402.14 g/mol
Exact Mass401.97
IUPAC Name2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)C(I)n1c(O)ccc1O
InChIInChI=1S/C13H11IN2O5/c14-11(16-9(17)5-6-10(16)18)12(19)15-8-4-2-1-3-7(8)13(20)21/h1-6,11,17-18H,(H,15,19)(H,20,21)
InChIKeyWHQFXWCPWAVCSJ-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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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Related Compounds

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2-[[(2S)-2-chloro-4-methylpentanoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid (CID 54431260) is 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)C(I)n1c(O)ccc1O.
What is the InChIKey of 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid?
The InChIKey is WHQFXWCPWAVCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O5/c14-11(16-9(17)5-6-10(16)18)12(19)15-8-4-2-1-3-7(8)13(20)21/h1-6,11,17-18H,(H,15,19)(H,20,21).
What are the key properties of 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid?
2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid has a molecular weight of 402.14 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dihydroxypyrrol-1-yl)-2-iodoacetyl]amino]benzoic acid is sourced from PubChem (CID 54431260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).