4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol

C11H18INO2 — CID 142021851

IUPAC4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol
SMILESCC(C)=C1N=C(C(C)C)C(C)(O)C1(O)I
InChIInChI=1S/C11H18INO2/c1-6(2)8-10(5,14)11(12,15)9(13-8)7(3)4/h6,14-15H,1-5H3
InChIKeyAISDZSSWKZFOQS-UHFFFAOYSA-N
MW323.17 g/mol
LogP2.27
Rot. Bonds1

About 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol

4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol (PubChem CID 142021851) has the molecular formula C11H18INO2 and a molecular weight of 323.17 g/mol. Its IUPAC name is 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol.

Molecular Properties

Compound Name4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol
PubChem CID142021851
Molecular FormulaC11H18INO2
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Name4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol
SMILESCC(C)=C1N=C(C(C)C)C(C)(O)C1(O)I
InChIInChI=1S/C11H18INO2/c1-6(2)8-10(5,14)11(12,15)9(13-8)7(3)4/h6,14-15H,1-5H3
InChIKeyAISDZSSWKZFOQS-UHFFFAOYSA-N
XLogP2.27
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol?
The IUPAC name of 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol (CID 142021851) is 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol.
What is the SMILES notation for 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol?
The canonical SMILES for 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol is CC(C)=C1N=C(C(C)C)C(C)(O)C1(O)I.
What is the InChIKey of 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol?
The InChIKey is AISDZSSWKZFOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO2/c1-6(2)8-10(5,14)11(12,15)9(13-8)7(3)4/h6,14-15H,1-5H3.
What are the key properties of 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol?
4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol has a molecular weight of 323.17 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-2-propan-2-yl-5-propan-2-ylidenepyrrole-3,4-diol is sourced from PubChem (CID 142021851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).