2,4,6-tribromo-3,5-diiodoaniline

C6H2Br3I2N — CID 4172413

IUPAC2,4,6-tribromo-3,5-diiodoaniline
SMILESNc1c(Br)c(I)c(Br)c(I)c1Br
InChIInChI=1S/C6H2Br3I2N/c7-1-4(10)2(8)6(12)3(9)5(1)11/h12H2
InChIKeyDBIRYRIKJHAUQX-UHFFFAOYSA-N
MW581.61 g/mol
LogP4.77
Rot. Bonds

About 2,4,6-tribromo-3,5-diiodoaniline

2,4,6-tribromo-3,5-diiodoaniline (PubChem CID 4172413) has the molecular formula C6H2Br3I2N and a molecular weight of 581.61 g/mol. Its IUPAC name is 2,4,6-tribromo-3,5-diiodoaniline.

Molecular Properties

Compound Name2,4,6-tribromo-3,5-diiodoaniline
PubChem CID4172413
Molecular FormulaC6H2Br3I2N
Molecular Weight581.61 g/mol
Exact Mass578.58
IUPAC Name2,4,6-tribromo-3,5-diiodoaniline
SMILESNc1c(Br)c(I)c(Br)c(I)c1Br
InChIInChI=1S/C6H2Br3I2N/c7-1-4(10)2(8)6(12)3(9)5(1)11/h12H2
InChIKeyDBIRYRIKJHAUQX-UHFFFAOYSA-N
XLogP4.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3,5-diiodoaniline?
The IUPAC name of 2,4,6-tribromo-3,5-diiodoaniline (CID 4172413) is 2,4,6-tribromo-3,5-diiodoaniline.
What is the SMILES notation for 2,4,6-tribromo-3,5-diiodoaniline?
The canonical SMILES for 2,4,6-tribromo-3,5-diiodoaniline is Nc1c(Br)c(I)c(Br)c(I)c1Br.
What is the InChIKey of 2,4,6-tribromo-3,5-diiodoaniline?
The InChIKey is DBIRYRIKJHAUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br3I2N/c7-1-4(10)2(8)6(12)3(9)5(1)11/h12H2.
What are the key properties of 2,4,6-tribromo-3,5-diiodoaniline?
2,4,6-tribromo-3,5-diiodoaniline has a molecular weight of 581.61 g/mol, XLogP of 4.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3,5-diiodoaniline is sourced from PubChem (CID 4172413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).