2-bromo-3-chloroaniline

C6H5BrClN — CID 11843442

IUPAC2-bromo-3-chloroaniline
SMILESNc1cccc(Cl)c1Br
InChIInChI=1S/C6H5BrClN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
InChIKeyJHHMLFBYFNAPDZ-UHFFFAOYSA-N
MW206.47 g/mol
LogP2.68
Rot. Bonds

About 2-bromo-3-chloroaniline

2-bromo-3-chloroaniline (PubChem CID 11843442) has the molecular formula C6H5BrClN and a molecular weight of 206.47 g/mol. Its IUPAC name is 2-bromo-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-3-chloroaniline
PubChem CID11843442
Molecular FormulaC6H5BrClN
Molecular Weight206.47 g/mol
Exact Mass204.93
IUPAC Name2-bromo-3-chloroaniline
SMILESNc1cccc(Cl)c1Br
InChIInChI=1S/C6H5BrClN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2
InChIKeyJHHMLFBYFNAPDZ-UHFFFAOYSA-N
XLogP2.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.47
LogP ≤ 52.68
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-bromo-3-chloroaniline?
The IUPAC name of 2-bromo-3-chloroaniline (CID 11843442) is 2-bromo-3-chloroaniline.
What is the SMILES notation for 2-bromo-3-chloroaniline?
The canonical SMILES for 2-bromo-3-chloroaniline is Nc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloroaniline?
The InChIKey is JHHMLFBYFNAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClN/c7-6-4(8)2-1-3-5(6)9/h1-3H,9H2.
What are the key properties of 2-bromo-3-chloroaniline?
2-bromo-3-chloroaniline has a molecular weight of 206.47 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloroaniline is sourced from PubChem (CID 11843442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).