3-amino-4,5-dichlorobenzoic acid;hydrochloride

C7H6Cl3NO2 — CID 91812481

IUPAC3-amino-4,5-dichlorobenzoic acid;hydrochloride
SMILESCl.Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C7H5Cl2NO2.ClH/c8-4-1-3(7(11)12)2-5(10)6(4)9;/h1-2H,10H2,(H,11,12);1H
InChIKeyXUJUITLWEZGNNO-UHFFFAOYSA-N
MW242.49 g/mol
LogP2.70
Rot. Bonds1

About 3-amino-4,5-dichlorobenzoic acid;hydrochloride

3-amino-4,5-dichlorobenzoic acid;hydrochloride (PubChem CID 91812481) has the molecular formula C7H6Cl3NO2 and a molecular weight of 242.49 g/mol. Its IUPAC name is 3-amino-4,5-dichlorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-4,5-dichlorobenzoic acid;hydrochloride
PubChem CID91812481
Molecular FormulaC7H6Cl3NO2
Molecular Weight242.49 g/mol
Exact Mass240.95
IUPAC Name3-amino-4,5-dichlorobenzoic acid;hydrochloride
SMILESCl.Nc1cc(C(=O)O)cc(Cl)c1Cl
InChIInChI=1S/C7H5Cl2NO2.ClH/c8-4-1-3(7(11)12)2-5(10)6(4)9;/h1-2H,10H2,(H,11,12);1H
InChIKeyXUJUITLWEZGNNO-UHFFFAOYSA-N
XLogP2.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 3,4,5-trichlorobenzoic acid
CID 155920302
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
3-amino-4,5-dichloro-N-phenylbenzamide
CID 61090142
3-acetamido-5-amino-4-chlorobenzoic acid
CID 877397
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
N-(2-acetamidoethyl)-3-amino-4,5-dichlorobenzamide
CID 61095227
3,5-diaminobenzoic acid;hydrochloride
CID 43835047

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichlorobenzoic acid;hydrochloride?
The IUPAC name of 3-amino-4,5-dichlorobenzoic acid;hydrochloride (CID 91812481) is 3-amino-4,5-dichlorobenzoic acid;hydrochloride.
What is the SMILES notation for 3-amino-4,5-dichlorobenzoic acid;hydrochloride?
The canonical SMILES for 3-amino-4,5-dichlorobenzoic acid;hydrochloride is Cl.Nc1cc(C(=O)O)cc(Cl)c1Cl.
What is the InChIKey of 3-amino-4,5-dichlorobenzoic acid;hydrochloride?
The InChIKey is XUJUITLWEZGNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2.ClH/c8-4-1-3(7(11)12)2-5(10)6(4)9;/h1-2H,10H2,(H,11,12);1H.
What are the key properties of 3-amino-4,5-dichlorobenzoic acid;hydrochloride?
3-amino-4,5-dichlorobenzoic acid;hydrochloride has a molecular weight of 242.49 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dichlorobenzoic acid;hydrochloride is sourced from PubChem (CID 91812481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).