(4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate

C8H13Br2NO — CID 139074068

IUPAC(4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate
SMILESCc1cc(Br)cc(C)c1[NH3+].O.[Br-]
InChIInChI=1S/C8H10BrN.BrH.H2O/c1-5-3-7(9)4-6(2)8(5)10;;/h3-4H,10H2,1-2H3;1H;1H2
InChIKeyTZYDJZCUVIRSCP-UHFFFAOYSA-N
MW299.01 g/mol
LogP-1.88
Rot. Bonds

About (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate

(4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate (PubChem CID 139074068) has the molecular formula C8H13Br2NO and a molecular weight of 299.01 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate
PubChem CID139074068
Molecular FormulaC8H13Br2NO
Molecular Weight299.01 g/mol
Exact Mass296.94
IUPAC Name(4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate
SMILESCc1cc(Br)cc(C)c1[NH3+].O.[Br-]
InChIInChI=1S/C8H10BrN.BrH.H2O/c1-5-3-7(9)4-6(2)8(5)10;;/h3-4H,10H2,1-2H3;1H;1H2
InChIKeyTZYDJZCUVIRSCP-UHFFFAOYSA-N
XLogP-1.88
TPSA59.14 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.01
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate (CID 139074068) is (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate is Cc1cc(Br)cc(C)c1[NH3+].O.[Br-].
What is the InChIKey of (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate?
The InChIKey is TZYDJZCUVIRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN.BrH.H2O/c1-5-3-7(9)4-6(2)8(5)10;;/h3-4H,10H2,1-2H3;1H;1H2.
What are the key properties of (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate?
(4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate has a molecular weight of 299.01 g/mol, XLogP of -1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl)azanium;bromide;hydrate is sourced from PubChem (CID 139074068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).