2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid

C11H8INO4 — CID 90783411

IUPAC2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid
SMILESO=C(O)c1cccc(I)c1-n1c(O)ccc1O
InChIInChI=1S/C11H8INO4/c12-7-3-1-2-6(11(16)17)10(7)13-8(14)4-5-9(13)15/h1-5,14-15H,(H,16,17)
InChIKeyIFDCQHZXQJBDEM-UHFFFAOYSA-N
MW345.09 g/mol
LogP2.19
Rot. Bonds2

About 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid

2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid (PubChem CID 90783411) has the molecular formula C11H8INO4 and a molecular weight of 345.09 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid
PubChem CID90783411
Molecular FormulaC11H8INO4
Molecular Weight345.09 g/mol
Exact Mass344.95
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid
SMILESO=C(O)c1cccc(I)c1-n1c(O)ccc1O
InChIInChI=1S/C11H8INO4/c12-7-3-1-2-6(11(16)17)10(7)13-8(14)4-5-9(13)15/h1-5,14-15H,(H,16,17)
InChIKeyIFDCQHZXQJBDEM-UHFFFAOYSA-N
XLogP2.19
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-iodobenzoic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid (CID 90783411) is 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid is O=C(O)c1cccc(I)c1-n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid?
The InChIKey is IFDCQHZXQJBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO4/c12-7-3-1-2-6(11(16)17)10(7)13-8(14)4-5-9(13)15/h1-5,14-15H,(H,16,17).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid?
2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid has a molecular weight of 345.09 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)-3-iodobenzoic acid is sourced from PubChem (CID 90783411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).