sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate

C15H14NNaO4 — CID 23663941

IUPACsodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]
InChIInChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1
InChIKeyQZNJPJDUBTYMRS-UHFFFAOYSA-M
MW295.27 g/mol
LogP-3.03
Rot. Bonds4

About sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate

sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate (PubChem CID 23663941) has the molecular formula C15H14NNaO4 and a molecular weight of 295.27 g/mol. Its IUPAC name is sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate.

Molecular Properties

Compound Namesodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate
PubChem CID23663941
Molecular FormulaC15H14NNaO4
Molecular Weight295.27 g/mol
Exact Mass295.08
IUPAC Namesodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]
InChIInChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1
InChIKeyQZNJPJDUBTYMRS-UHFFFAOYSA-M
XLogP-3.03
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 5-3.03
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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Related Compounds

Nepafenac
CID 151075
Bromfenac
CID 60726
Amfenac
CID 2136
Bromfenac sodium anhydrous
CID 23693301
Sodium 2-(2-amino-3-benzoylphenyl)acetate
CID 23665728
Isatinate
CID 3782988
Sodium 2-[2-amino-5-fluoro-3-(4-methylsulfanylbenzoyl)phenyl]acetate
CID 23682931
Sodium 2-(2-amino-3-benzoyl-5-chlorophenyl)acetate
CID 23684693
Sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
2-Amino-3-(4-chlorobenzoyl)benzeneacetic acid sodium salt
CID 23684696
Sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-methylphenyl]acetate
CID 23711000
Sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
CID 23711005

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate?
The IUPAC name of sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate (CID 23663941) is sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate.
What is the SMILES notation for sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate?
The canonical SMILES for sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+].
What is the InChIKey of sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate?
The InChIKey is QZNJPJDUBTYMRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate?
sodium;2-(2-amino-3-benzoylphenyl)acetate;hydrate has a molecular weight of 295.27 g/mol, XLogP of -3.03, 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-benzoylphenyl)acetate;hydrate is sourced from PubChem (CID 23663941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).