4-iodo-1H-pyrrole-2-carboxylic acid

C5H4INO2 — CID 11031897

IUPAC4-iodo-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)c[nH]1
InChIInChI=1S/C5H4INO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKeyPGSPYCIHODWVMJ-UHFFFAOYSA-N
MW237.00 g/mol
LogP1.32
Rot. Bonds1

About 4-iodo-1H-pyrrole-2-carboxylic acid

4-iodo-1H-pyrrole-2-carboxylic acid (PubChem CID 11031897) has the molecular formula C5H4INO2 and a molecular weight of 237.00 g/mol. Its IUPAC name is 4-iodo-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1H-pyrrole-2-carboxylic acid
PubChem CID11031897
Molecular FormulaC5H4INO2
Molecular Weight237.00 g/mol
Exact Mass236.93
IUPAC Name4-iodo-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)c[nH]1
InChIInChI=1S/C5H4INO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
InChIKeyPGSPYCIHODWVMJ-UHFFFAOYSA-N
XLogP1.32
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.00
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1H-pyrrole-2-carboxylic acid (CID 11031897) is 4-iodo-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(I)c[nH]1.
What is the InChIKey of 4-iodo-1H-pyrrole-2-carboxylic acid?
The InChIKey is PGSPYCIHODWVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4INO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9).
What are the key properties of 4-iodo-1H-pyrrole-2-carboxylic acid?
4-iodo-1H-pyrrole-2-carboxylic acid has a molecular weight of 237.00 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11031897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).