1,2,5-triiodo-3-methylpyrrole

C5H4I3N — CID 129082853

IUPAC1,2,5-triiodo-3-methylpyrrole
SMILESCc1cc(I)n(I)c1I
InChIInChI=1S/C5H4I3N/c1-3-2-4(6)9(8)5(3)7/h2H,1H3
InChIKeyPPYILPYUTINDTR-UHFFFAOYSA-N
MW458.81 g/mol
LogP3.20
Rot. Bonds

About 1,2,5-triiodo-3-methylpyrrole

1,2,5-triiodo-3-methylpyrrole (PubChem CID 129082853) has the molecular formula C5H4I3N and a molecular weight of 458.81 g/mol. Its IUPAC name is 1,2,5-triiodo-3-methylpyrrole.

Molecular Properties

Compound Name1,2,5-triiodo-3-methylpyrrole
PubChem CID129082853
Molecular FormulaC5H4I3N
Molecular Weight458.81 g/mol
Exact Mass458.75
IUPAC Name1,2,5-triiodo-3-methylpyrrole
SMILESCc1cc(I)n(I)c1I
InChIInChI=1S/C5H4I3N/c1-3-2-4(6)9(8)5(3)7/h2H,1H3
InChIKeyPPYILPYUTINDTR-UHFFFAOYSA-N
XLogP3.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.81
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-diiodo-5-methylpyrrole
CID 129082852
2,6-diiodo-3,7-dimethylnaphthalene
CID 153291059
9-iodo-3,6-dimethylcarbazole
CID 129082868
1-(4-iodo-3-methylphenyl)pyrrole
CID 4763718
2,5-diiodo-1-methylpyrrole
CID 14092853
3,4,5,6-tetraiodo-2,7-dimethyl-9H-fluorene
CID 155033336
1,3,6-triiodo-5-methylpyrimidine-2,4-dione
CID 87865756
4-iodo-2,6-dimethylphenolate
CID 154609611
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
methane;1,2,4,5-tetramethylbenzene
CID 162125793
5-iodo-2-(5-iodo-1-methoxyimidazol-2-yl)-1-methoxyimidazole
CID 102243974
1,3,5-triiodo-2-methylbenzene-4,6-diide;tungsten
CID 155766256

Frequently Asked Questions

What is the IUPAC name of 1,2,5-triiodo-3-methylpyrrole?
The IUPAC name of 1,2,5-triiodo-3-methylpyrrole (CID 129082853) is 1,2,5-triiodo-3-methylpyrrole.
What is the SMILES notation for 1,2,5-triiodo-3-methylpyrrole?
The canonical SMILES for 1,2,5-triiodo-3-methylpyrrole is Cc1cc(I)n(I)c1I.
What is the InChIKey of 1,2,5-triiodo-3-methylpyrrole?
The InChIKey is PPYILPYUTINDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4I3N/c1-3-2-4(6)9(8)5(3)7/h2H,1H3.
What are the key properties of 1,2,5-triiodo-3-methylpyrrole?
1,2,5-triiodo-3-methylpyrrole has a molecular weight of 458.81 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-triiodo-3-methylpyrrole is sourced from PubChem (CID 129082853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).