1-iodo-2,5-dihydropyrrole-2-carboxylic acid

C5H6INO2 — CID 174706654

IUPAC1-iodo-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1I
InChIInChI=1S/C5H6INO2/c6-7-3-1-2-4(7)5(8)9/h1-2,4H,3H2,(H,8,9)
InChIKeyBBPLOPPPFZAOEX-UHFFFAOYSA-N
MW239.01 g/mol
LogP0.66
Rot. Bonds1

About 1-iodo-2,5-dihydropyrrole-2-carboxylic acid

1-iodo-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 174706654) has the molecular formula C5H6INO2 and a molecular weight of 239.01 g/mol. Its IUPAC name is 1-iodo-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-iodo-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID174706654
Molecular FormulaC5H6INO2
Molecular Weight239.01 g/mol
Exact Mass238.94
IUPAC Name1-iodo-2,5-dihydropyrrole-2-carboxylic acid
SMILESO=C(O)C1C=CCN1I
InChIInChI=1S/C5H6INO2/c6-7-3-1-2-4(7)5(8)9/h1-2,4H,3H2,(H,8,9)
InChIKeyBBPLOPPPFZAOEX-UHFFFAOYSA-N
XLogP0.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.01
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-iodo-2,5-dihydropyrrole-2-carboxylic acid (CID 174706654) is 1-iodo-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-iodo-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-iodo-2,5-dihydropyrrole-2-carboxylic acid is O=C(O)C1C=CCN1I.
What is the InChIKey of 1-iodo-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is BBPLOPPPFZAOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6INO2/c6-7-3-1-2-4(7)5(8)9/h1-2,4H,3H2,(H,8,9).
What are the key properties of 1-iodo-2,5-dihydropyrrole-2-carboxylic acid?
1-iodo-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 239.01 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 174706654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).