2,4-dibromoaniline

C6H5Br2N — CID 12004

IUPAC2,4-dibromoaniline
SMILESNc1ccc(Br)cc1Br
InChIInChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChIKeyDYSRXWYRUJCNFI-UHFFFAOYSA-N
MW250.92 g/mol
LogP2.79
Rot. Bonds

About 2,4-dibromoaniline

2,4-dibromoaniline (PubChem CID 12004) has the molecular formula C6H5Br2N and a molecular weight of 250.92 g/mol. Its IUPAC name is 2,4-dibromoaniline.

Molecular Properties

Compound Name2,4-dibromoaniline
PubChem CID12004
Molecular FormulaC6H5Br2N
Molecular Weight250.92 g/mol
Exact Mass248.88
IUPAC Name2,4-dibromoaniline
SMILESNc1ccc(Br)cc1Br
InChIInChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChIKeyDYSRXWYRUJCNFI-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromoaniline?
The IUPAC name of 2,4-dibromoaniline (CID 12004) is 2,4-dibromoaniline.
What is the SMILES notation for 2,4-dibromoaniline?
The canonical SMILES for 2,4-dibromoaniline is Nc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromoaniline?
The InChIKey is DYSRXWYRUJCNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2.
What are the key properties of 2,4-dibromoaniline?
2,4-dibromoaniline has a molecular weight of 250.92 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromoaniline is sourced from PubChem (CID 12004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).