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

C16H14NNaO3 — CID 23710989

IUPACsodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate
SMILESCc1ccc(C(=O)c2cccc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C16H15NO3.Na/c1-10-5-7-11(8-6-10)16(20)13-4-2-3-12(15(13)17)9-14(18)19;/h2-8H,9,17H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyBMAGEWWAMCCBDD-UHFFFAOYSA-M
MW291.28 g/mol
LogP-1.90
Rot. Bonds4

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

sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate (PubChem CID 23710989) has the molecular formula C16H14NNaO3 and a molecular weight of 291.28 g/mol. Its IUPAC name is sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate
PubChem CID23710989
Molecular FormulaC16H14NNaO3
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Namesodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate
SMILESCc1ccc(C(=O)c2cccc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C16H15NO3.Na/c1-10-5-7-11(8-6-10)16(20)13-4-2-3-12(15(13)17)9-14(18)19;/h2-8H,9,17H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyBMAGEWWAMCCBDD-UHFFFAOYSA-M
XLogP-1.90
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.90
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate (CID 23710989) is sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate is Cc1ccc(C(=O)c2cccc(CC(=O)[O-])c2N)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate?
The InChIKey is BMAGEWWAMCCBDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO3.Na/c1-10-5-7-11(8-6-10)16(20)13-4-2-3-12(15(13)17)9-14(18)19;/h2-8H,9,17H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate?
sodium 2-[2-amino-3-(4-methylbenzoyl)phenyl]acetate has a molecular weight of 291.28 g/mol, XLogP of -1.90, 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-(4-methylbenzoyl)phenyl]acetate is sourced from PubChem (CID 23710989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).