4-iodo-1-methylpyrrole-2-carboxylic acid

C6H6INO2 — CID 22361440

IUPAC4-iodo-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(I)cc1C(=O)O
InChIInChI=1S/C6H6INO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKeyFUVIUAXQXICJQK-UHFFFAOYSA-N
MW251.02 g/mol
LogP1.33
Rot. Bonds1

About 4-iodo-1-methylpyrrole-2-carboxylic acid

4-iodo-1-methylpyrrole-2-carboxylic acid (PubChem CID 22361440) has the molecular formula C6H6INO2 and a molecular weight of 251.02 g/mol. Its IUPAC name is 4-iodo-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-methylpyrrole-2-carboxylic acid
PubChem CID22361440
Molecular FormulaC6H6INO2
Molecular Weight251.02 g/mol
Exact Mass250.94
IUPAC Name4-iodo-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(I)cc1C(=O)O
InChIInChI=1S/C6H6INO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
InChIKeyFUVIUAXQXICJQK-UHFFFAOYSA-N
XLogP1.33
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.02
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-methylpyrrole-2-carboxylic acid (CID 22361440) is 4-iodo-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-methylpyrrole-2-carboxylic acid is Cn1cc(I)cc1C(=O)O.
What is the InChIKey of 4-iodo-1-methylpyrrole-2-carboxylic acid?
The InChIKey is FUVIUAXQXICJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10).
What are the key properties of 4-iodo-1-methylpyrrole-2-carboxylic acid?
4-iodo-1-methylpyrrole-2-carboxylic acid has a molecular weight of 251.02 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 22361440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).