sodium 3-amino-2,5-dichlorobenzoate

C7H4Cl2NNaO2 — CID 23669615

IUPACsodium 3-amino-2,5-dichlorobenzoate
SMILESNc1cc(Cl)cc(C(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C7H5Cl2NO2.Na/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);/q;+1/p-1
InChIKeyWMWBBXKLYSGKDY-UHFFFAOYSA-M
MW228.01 g/mol
LogP-2.06
Rot. Bonds1

About sodium 3-amino-2,5-dichlorobenzoate

sodium 3-amino-2,5-dichlorobenzoate (PubChem CID 23669615) has the molecular formula C7H4Cl2NNaO2 and a molecular weight of 228.01 g/mol. Its IUPAC name is sodium 3-amino-2,5-dichlorobenzoate.

Molecular Properties

Compound Namesodium 3-amino-2,5-dichlorobenzoate
PubChem CID23669615
Molecular FormulaC7H4Cl2NNaO2
Molecular Weight228.01 g/mol
Exact Mass226.95
IUPAC Namesodium 3-amino-2,5-dichlorobenzoate
SMILESNc1cc(Cl)cc(C(=O)[O-])c1Cl.[Na+]
InChIInChI=1S/C7H5Cl2NO2.Na/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);/q;+1/p-1
InChIKeyWMWBBXKLYSGKDY-UHFFFAOYSA-M
XLogP-2.06
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.01
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 8630
CID 8630
CID 23714
CID 23714
CID 6951
CID 6951
CID 76092
CID 76092
CID 36821
CID 36821
CID 37879
CID 37879
CID 459315
CID 459315
CID 14102
CID 14102
CID 10986726
CID 10986726
CID 52987785
CID 52987785
CID 5200245
CID 5200245
CID 168783
CID 168783

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-2,5-dichlorobenzoate?
The IUPAC name of sodium 3-amino-2,5-dichlorobenzoate (CID 23669615) is sodium 3-amino-2,5-dichlorobenzoate.
What is the SMILES notation for sodium 3-amino-2,5-dichlorobenzoate?
The canonical SMILES for sodium 3-amino-2,5-dichlorobenzoate is Nc1cc(Cl)cc(C(=O)[O-])c1Cl.[Na+].
What is the InChIKey of sodium 3-amino-2,5-dichlorobenzoate?
The InChIKey is WMWBBXKLYSGKDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5Cl2NO2.Na/c8-3-1-4(7(11)12)6(9)5(10)2-3;/h1-2H,10H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-amino-2,5-dichlorobenzoate?
sodium 3-amino-2,5-dichlorobenzoate has a molecular weight of 228.01 g/mol, XLogP of -2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-2,5-dichlorobenzoate is sourced from PubChem (CID 23669615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).