sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate

C15H10Cl2NNaO3 — CID 23710994

IUPACsodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C15H11Cl2NO3.Na/c16-9-4-5-10(12(17)7-9)15(21)11-3-1-2-8(14(11)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1
InChIKeyXZTOBPXAASSZFO-UHFFFAOYSA-M
MW346.15 g/mol
LogP-0.90
Rot. Bonds4

About sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate

sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate (PubChem CID 23710994) has the molecular formula C15H10Cl2NNaO3 and a molecular weight of 346.15 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate
PubChem CID23710994
Molecular FormulaC15H10Cl2NNaO3
Molecular Weight346.15 g/mol
Exact Mass344.99
IUPAC Namesodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Cl)cc1Cl.[Na+]
InChIInChI=1S/C15H11Cl2NO3.Na/c16-9-4-5-10(12(17)7-9)15(21)11-3-1-2-8(14(11)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1
InChIKeyXZTOBPXAASSZFO-UHFFFAOYSA-M
XLogP-0.90
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate (CID 23710994) is sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Cl)cc1Cl.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate?
The InChIKey is XZTOBPXAASSZFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11Cl2NO3.Na/c16-9-4-5-10(12(17)7-9)15(21)11-3-1-2-8(14(11)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate?
sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate has a molecular weight of 346.15 g/mol, XLogP of -0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)phenyl]acetate is sourced from PubChem (CID 23710994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).