azanium 3-amino-2,5-dichlorobenzoate

C7H8Cl2N2O2 — CID 14102

IUPACazanium 3-amino-2,5-dichlorobenzoate
SMILESNc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]
InChIInChI=1S/C7H5Cl2NO2.H3N/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);1H3
InChIKeyRSSKZIYCSDAOJD-UHFFFAOYSA-N
MW223.06 g/mol
LogP1.32
Rot. Bonds1

About azanium 3-amino-2,5-dichlorobenzoate

azanium 3-amino-2,5-dichlorobenzoate (PubChem CID 14102) has the molecular formula C7H8Cl2N2O2 and a molecular weight of 223.06 g/mol. Its IUPAC name is azanium 3-amino-2,5-dichlorobenzoate.

Molecular Properties

Compound Nameazanium 3-amino-2,5-dichlorobenzoate
PubChem CID14102
Molecular FormulaC7H8Cl2N2O2
Molecular Weight223.06 g/mol
Exact Mass222.00
IUPAC Nameazanium 3-amino-2,5-dichlorobenzoate
SMILESNc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+]
InChIInChI=1S/C7H5Cl2NO2.H3N/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);1H3
InChIKeyRSSKZIYCSDAOJD-UHFFFAOYSA-N
XLogP1.32
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chloramben
CID 8630
Chloramben-methyl
CID 23714
2,5-Dichloro-3-nitrobenzoic acid
CID 6951
3-Amino-4-chlorobenzoic acid
CID 76092
Methyl 2,5-dichloro-3-nitrobenzoate
CID 36821
5-Amino-2-chlorobenzoic acid
CID 37879
3-amino-2,5-dichlorobenzoic acid sodium salt
CID 23669615
3-Amino-2-chlorobenzoic acid
CID 459315
Methyl 5-Amino-2-chlorobenzoate
CID 5200412
3-Amino-5-chlorobenzoic acid
CID 10986726
Methyl 3-amino-5-chlorobenzoate
CID 52987785
5-Amino-2,4-dichlorobenzoic acid
CID 5200245

Frequently Asked Questions

What is the IUPAC name of azanium 3-amino-2,5-dichlorobenzoate?
The IUPAC name of azanium 3-amino-2,5-dichlorobenzoate (CID 14102) is azanium 3-amino-2,5-dichlorobenzoate.
What is the SMILES notation for azanium 3-amino-2,5-dichlorobenzoate?
The canonical SMILES for azanium 3-amino-2,5-dichlorobenzoate is Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[NH4+].
What is the InChIKey of azanium 3-amino-2,5-dichlorobenzoate?
The InChIKey is RSSKZIYCSDAOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2.H3N/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);1H3.
What are the key properties of azanium 3-amino-2,5-dichlorobenzoate?
azanium 3-amino-2,5-dichlorobenzoate has a molecular weight of 223.06 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-amino-2,5-dichlorobenzoate is sourced from PubChem (CID 14102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).