3-bromo-2-chloro-6-iodoaniline

C6H4BrClIN — CID 106701622

IUPAC3-bromo-2-chloro-6-iodoaniline
SMILESNc1c(I)ccc(Br)c1Cl
InChIInChI=1S/C6H4BrClIN/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,10H2
InChIKeyCNEJZLKHHOWLBQ-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.29
Rot. Bonds

About 3-bromo-2-chloro-6-iodoaniline

3-bromo-2-chloro-6-iodoaniline (PubChem CID 106701622) has the molecular formula C6H4BrClIN and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-iodoaniline.

Molecular Properties

Compound Name3-bromo-2-chloro-6-iodoaniline
PubChem CID106701622
Molecular FormulaC6H4BrClIN
Molecular Weight332.37 g/mol
Exact Mass330.83
IUPAC Name3-bromo-2-chloro-6-iodoaniline
SMILESNc1c(I)ccc(Br)c1Cl
InChIInChI=1S/C6H4BrClIN/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,10H2
InChIKeyCNEJZLKHHOWLBQ-UHFFFAOYSA-N
XLogP3.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.29
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-iodoaniline?
The IUPAC name of 3-bromo-2-chloro-6-iodoaniline (CID 106701622) is 3-bromo-2-chloro-6-iodoaniline.
What is the SMILES notation for 3-bromo-2-chloro-6-iodoaniline?
The canonical SMILES for 3-bromo-2-chloro-6-iodoaniline is Nc1c(I)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-iodoaniline?
The InChIKey is CNEJZLKHHOWLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClIN/c7-3-1-2-4(9)6(10)5(3)8/h1-2H,10H2.
What are the key properties of 3-bromo-2-chloro-6-iodoaniline?
3-bromo-2-chloro-6-iodoaniline has a molecular weight of 332.37 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-iodoaniline is sourced from PubChem (CID 106701622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).