azanium 2-(2,3,6-trichlorophenyl)acetate

C8H8Cl3NO2 — CID 57483975

IUPACazanium 2-(2,3,6-trichlorophenyl)acetate
SMILESO=C([O-])Cc1c(Cl)ccc(Cl)c1Cl.[NH4+]
InChIInChI=1S/C8H5Cl3O2.H3N/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);1H3
InChIKeyDZRJBVFMFCMALE-UHFFFAOYSA-N
MW256.52 g/mol
LogP2.32
Rot. Bonds2

About azanium 2-(2,3,6-trichlorophenyl)acetate

azanium 2-(2,3,6-trichlorophenyl)acetate (PubChem CID 57483975) has the molecular formula C8H8Cl3NO2 and a molecular weight of 256.52 g/mol. Its IUPAC name is azanium 2-(2,3,6-trichlorophenyl)acetate.

Molecular Properties

Compound Nameazanium 2-(2,3,6-trichlorophenyl)acetate
PubChem CID57483975
Molecular FormulaC8H8Cl3NO2
Molecular Weight256.52 g/mol
Exact Mass254.96
IUPAC Nameazanium 2-(2,3,6-trichlorophenyl)acetate
SMILESO=C([O-])Cc1c(Cl)ccc(Cl)c1Cl.[NH4+]
InChIInChI=1S/C8H5Cl3O2.H3N/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);1H3
InChIKeyDZRJBVFMFCMALE-UHFFFAOYSA-N
XLogP2.32
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze azanium 2-(2,3,6-trichlorophenyl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

Chlorfenac
CID 6805
2,6-Dichlorophenylacetic acid
CID 81058
3,4-Dichlorophenylacetic acid
CID 79874
Chlorfenac-sodium
CID 23691996
Methyl 2,6-dichlorophenylacetate
CID 2734107
2-(2,3-Dichlorophenyl)acetic acid
CID 2734600
2,3,6-TBA-sodium
CID 23669616
2,5-Dichlorobenzeneacetic acid
CID 94788
Methyl 2-(3,4-dichlorophenyl)acetate
CID 1268257
2-Sulfanyl-3-(2,3,6-trichlorophenyl)propanoic acid
CID 86278038
2,3-Dichloro-6-fluorophenylacetic acid
CID 3511391
3-(2,5-Dichlorophenyl)propanoic acid
CID 17857699

Frequently Asked Questions

What is the IUPAC name of azanium 2-(2,3,6-trichlorophenyl)acetate?
The IUPAC name of azanium 2-(2,3,6-trichlorophenyl)acetate (CID 57483975) is azanium 2-(2,3,6-trichlorophenyl)acetate.
What is the SMILES notation for azanium 2-(2,3,6-trichlorophenyl)acetate?
The canonical SMILES for azanium 2-(2,3,6-trichlorophenyl)acetate is O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl.[NH4+].
What is the InChIKey of azanium 2-(2,3,6-trichlorophenyl)acetate?
The InChIKey is DZRJBVFMFCMALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2.H3N/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);1H3.
What are the key properties of azanium 2-(2,3,6-trichlorophenyl)acetate?
azanium 2-(2,3,6-trichlorophenyl)acetate has a molecular weight of 256.52 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(2,3,6-trichlorophenyl)acetate is sourced from PubChem (CID 57483975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).