3-amino-2,5-dichlorobenzoic acid

C14H10Cl4N2O4 — CID 18459653

IUPAC3-amino-2,5-dichlorobenzoic acid
SMILESNc1cc(Cl)cc(C(=O)O)c1Cl.Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/2C7H5Cl2NO2/c2*8-3-1-4(7(11)12)6(9)5(10)2-3/h2*1-2H,10H2,(H,11,12)
InChIKeyZKJNHEBMGPLFLI-UHFFFAOYSA-N
MW412.06 g/mol
LogP4.55
Rot. Bonds2

About 3-amino-2,5-dichlorobenzoic acid

3-amino-2,5-dichlorobenzoic acid (PubChem CID 18459653) has the molecular formula C14H10Cl4N2O4 and a molecular weight of 412.06 g/mol. Its IUPAC name is 3-amino-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-amino-2,5-dichlorobenzoic acid
PubChem CID18459653
Molecular FormulaC14H10Cl4N2O4
Molecular Weight412.06 g/mol
Exact Mass409.94
IUPAC Name3-amino-2,5-dichlorobenzoic acid
SMILESNc1cc(Cl)cc(C(=O)O)c1Cl.Nc1cc(Cl)cc(C(=O)O)c1Cl
InChIInChI=1S/2C7H5Cl2NO2/c2*8-3-1-4(7(11)12)6(9)5(10)2-3/h2*1-2H,10H2,(H,11,12)
InChIKeyZKJNHEBMGPLFLI-UHFFFAOYSA-N
XLogP4.55
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5-dichlorobenzoic acid?
The IUPAC name of 3-amino-2,5-dichlorobenzoic acid (CID 18459653) is 3-amino-2,5-dichlorobenzoic acid.
What is the SMILES notation for 3-amino-2,5-dichlorobenzoic acid?
The canonical SMILES for 3-amino-2,5-dichlorobenzoic acid is Nc1cc(Cl)cc(C(=O)O)c1Cl.Nc1cc(Cl)cc(C(=O)O)c1Cl.
What is the InChIKey of 3-amino-2,5-dichlorobenzoic acid?
The InChIKey is ZKJNHEBMGPLFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5Cl2NO2/c2*8-3-1-4(7(11)12)6(9)5(10)2-3/h2*1-2H,10H2,(H,11,12).
What are the key properties of 3-amino-2,5-dichlorobenzoic acid?
3-amino-2,5-dichlorobenzoic acid has a molecular weight of 412.06 g/mol, XLogP of 4.55, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5-dichlorobenzoic acid is sourced from PubChem (CID 18459653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).