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

C15H12NNaO3 — CID 23665728

IUPACsodium 2-(2-amino-3-benzoylphenyl)acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C15H13NO3.Na/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);/q;+1/p-1
InChIKeyMJAQSCHBMPGJES-UHFFFAOYSA-M
MW277.25 g/mol
LogP-2.20
Rot. Bonds4

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

sodium 2-(2-amino-3-benzoylphenyl)acetate (PubChem CID 23665728) has the molecular formula C15H12NNaO3 and a molecular weight of 277.25 g/mol. Its IUPAC name is sodium 2-(2-amino-3-benzoylphenyl)acetate.

Molecular Properties

Compound Namesodium 2-(2-amino-3-benzoylphenyl)acetate
PubChem CID23665728
Molecular FormulaC15H12NNaO3
Molecular Weight277.25 g/mol
Exact Mass277.07
IUPAC Namesodium 2-(2-amino-3-benzoylphenyl)acetate
SMILESNc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.[Na+]
InChIInChI=1S/C15H13NO3.Na/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);/q;+1/p-1
InChIKeyMJAQSCHBMPGJES-UHFFFAOYSA-M
XLogP-2.20
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 5-2.20
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-benzoylphenyl)acetate?
The IUPAC name of sodium 2-(2-amino-3-benzoylphenyl)acetate (CID 23665728) is sodium 2-(2-amino-3-benzoylphenyl)acetate.
What is the SMILES notation for sodium 2-(2-amino-3-benzoylphenyl)acetate?
The canonical SMILES for sodium 2-(2-amino-3-benzoylphenyl)acetate is Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-(2-amino-3-benzoylphenyl)acetate?
The InChIKey is MJAQSCHBMPGJES-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO3.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-(2-amino-3-benzoylphenyl)acetate?
sodium 2-(2-amino-3-benzoylphenyl)acetate has a molecular weight of 277.25 g/mol, XLogP of -2.20, 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 is sourced from PubChem (CID 23665728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).