2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde

C13H10Br3NO — CID 28992113

IUPAC2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H10Br3NO/c1-7-3-9(6-18)8(2)17(7)13-11(15)4-10(14)5-12(13)16/h3-6H,1-2H3
InChIKeyWDOQPFOXCBUEAE-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.19
Rot. Bonds2

About 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde (PubChem CID 28992113) has the molecular formula C13H10Br3NO and a molecular weight of 435.94 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde
PubChem CID28992113
Molecular FormulaC13H10Br3NO
Molecular Weight435.94 g/mol
Exact Mass432.83
IUPAC Name2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H10Br3NO/c1-7-3-9(6-18)8(2)17(7)13-11(15)4-10(14)5-12(13)16/h3-6H,1-2H3
InChIKeyWDOQPFOXCBUEAE-UHFFFAOYSA-N
XLogP5.19
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde (CID 28992113) is 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde?
The InChIKey is WDOQPFOXCBUEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3NO/c1-7-3-9(6-18)8(2)17(7)13-11(15)4-10(14)5-12(13)16/h3-6H,1-2H3.
What are the key properties of 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde has a molecular weight of 435.94 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 28992113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).