4-amino-2,3,5,6-tetrachlorobenzoic acid

C7H3Cl4NO2 — CID 71436555

IUPAC4-amino-2,3,5,6-tetrachlorobenzoic acid
SMILESNc1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
InChIKeyMCFBRVJUEBEIHH-UHFFFAOYSA-N
MW274.92 g/mol
LogP3.58
Rot. Bonds1

About 4-amino-2,3,5,6-tetrachlorobenzoic acid

4-amino-2,3,5,6-tetrachlorobenzoic acid (PubChem CID 71436555) has the molecular formula C7H3Cl4NO2 and a molecular weight of 274.92 g/mol. Its IUPAC name is 4-amino-2,3,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name4-amino-2,3,5,6-tetrachlorobenzoic acid
PubChem CID71436555
Molecular FormulaC7H3Cl4NO2
Molecular Weight274.92 g/mol
Exact Mass272.89
IUPAC Name4-amino-2,3,5,6-tetrachlorobenzoic acid
SMILESNc1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)
InChIKeyMCFBRVJUEBEIHH-UHFFFAOYSA-N
XLogP3.58
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5,6-tetrachlorobenzoic acid?
The IUPAC name of 4-amino-2,3,5,6-tetrachlorobenzoic acid (CID 71436555) is 4-amino-2,3,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 4-amino-2,3,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 4-amino-2,3,5,6-tetrachlorobenzoic acid is Nc1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 4-amino-2,3,5,6-tetrachlorobenzoic acid?
The InChIKey is MCFBRVJUEBEIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14).
What are the key properties of 4-amino-2,3,5,6-tetrachlorobenzoic acid?
4-amino-2,3,5,6-tetrachlorobenzoic acid has a molecular weight of 274.92 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 71436555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).