3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde

C8H9BrINO — CID 131859427

IUPAC3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c(I)[nH]c(C=O)c1CCBr
InChIInChI=1S/C8H9BrINO/c1-5-6(2-3-9)7(4-12)11-8(5)10/h4,11H,2-3H2,1H3
InChIKeyCHOHMSQNJUMFFO-UHFFFAOYSA-N
MW341.97 g/mol
LogP2.68
Rot. Bonds3

About 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde

3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 131859427) has the molecular formula C8H9BrINO and a molecular weight of 341.97 g/mol. Its IUPAC name is 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID131859427
Molecular FormulaC8H9BrINO
Molecular Weight341.97 g/mol
Exact Mass340.89
IUPAC Name3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c(I)[nH]c(C=O)c1CCBr
InChIInChI=1S/C8H9BrINO/c1-5-6(2-3-9)7(4-12)11-8(5)10/h4,11H,2-3H2,1H3
InChIKeyCHOHMSQNJUMFFO-UHFFFAOYSA-N
XLogP2.68
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.97
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde (CID 131859427) is 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde is Cc1c(I)[nH]c(C=O)c1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is CHOHMSQNJUMFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrINO/c1-5-6(2-3-9)7(4-12)11-8(5)10/h4,11H,2-3H2,1H3.
What are the key properties of 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde?
3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 341.97 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-5-iodo-4-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 131859427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).