sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate

C16H12Cl2NNaO3 — CID 23711002

IUPACsodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate
SMILESCc1cc(CC(=O)[O-])c(N)c(C(=O)c2ccc(Cl)cc2Cl)c1.[Na+]
InChIInChI=1S/C16H13Cl2NO3.Na/c1-8-4-9(6-14(20)21)15(19)12(5-8)16(22)11-3-2-10(17)7-13(11)18;/h2-5,7H,6,19H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyJKKFZJKBJQWGQB-UHFFFAOYSA-M
MW360.17 g/mol
LogP-0.59
Rot. Bonds4

About sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate

sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate (PubChem CID 23711002) has the molecular formula C16H12Cl2NNaO3 and a molecular weight of 360.17 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate
PubChem CID23711002
Molecular FormulaC16H12Cl2NNaO3
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Namesodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate
SMILESCc1cc(CC(=O)[O-])c(N)c(C(=O)c2ccc(Cl)cc2Cl)c1.[Na+]
InChIInChI=1S/C16H13Cl2NO3.Na/c1-8-4-9(6-14(20)21)15(19)12(5-8)16(22)11-3-2-10(17)7-13(11)18;/h2-5,7H,6,19H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyJKKFZJKBJQWGQB-UHFFFAOYSA-M
XLogP-0.59
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 5-0.59
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate (CID 23711002) is sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate is Cc1cc(CC(=O)[O-])c(N)c(C(=O)c2ccc(Cl)cc2Cl)c1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate?
The InChIKey is JKKFZJKBJQWGQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13Cl2NO3.Na/c1-8-4-9(6-14(20)21)15(19)12(5-8)16(22)11-3-2-10(17)7-13(11)18;/h2-5,7H,6,19H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate?
sodium 2-[2-amino-3-(2,4-dichlorobenzoyl)-5-methylphenyl]acetate has a molecular weight of 360.17 g/mol, XLogP of -0.59, 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)-5-methylphenyl]acetate is sourced from PubChem (CID 23711002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).