3-bromo-5-nitroaniline;hydrochloride

C6H6BrClN2O2 — CID 112756585

IUPAC3-bromo-5-nitroaniline;hydrochloride
SMILESCl.Nc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C6H5BrN2O2.ClH/c7-4-1-5(8)3-6(2-4)9(10)11;/h1-3H,8H2;1H
InChIKeyWWMZVSCPLTZIEX-UHFFFAOYSA-N
MW253.48 g/mol
LogP2.36
Rot. Bonds1

About 3-bromo-5-nitroaniline;hydrochloride

3-bromo-5-nitroaniline;hydrochloride (PubChem CID 112756585) has the molecular formula C6H6BrClN2O2 and a molecular weight of 253.48 g/mol. Its IUPAC name is 3-bromo-5-nitroaniline;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-nitroaniline;hydrochloride
PubChem CID112756585
Molecular FormulaC6H6BrClN2O2
Molecular Weight253.48 g/mol
Exact Mass251.93
IUPAC Name3-bromo-5-nitroaniline;hydrochloride
SMILESCl.Nc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C6H5BrN2O2.ClH/c7-4-1-5(8)3-6(2-4)9(10)11;/h1-3H,8H2;1H
InChIKeyWWMZVSCPLTZIEX-UHFFFAOYSA-N
XLogP2.36
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitroaniline;hydrochloride?
The IUPAC name of 3-bromo-5-nitroaniline;hydrochloride (CID 112756585) is 3-bromo-5-nitroaniline;hydrochloride.
What is the SMILES notation for 3-bromo-5-nitroaniline;hydrochloride?
The canonical SMILES for 3-bromo-5-nitroaniline;hydrochloride is Cl.Nc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-5-nitroaniline;hydrochloride?
The InChIKey is WWMZVSCPLTZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2.ClH/c7-4-1-5(8)3-6(2-4)9(10)11;/h1-3H,8H2;1H.
What are the key properties of 3-bromo-5-nitroaniline;hydrochloride?
3-bromo-5-nitroaniline;hydrochloride has a molecular weight of 253.48 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitroaniline;hydrochloride is sourced from PubChem (CID 112756585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).