5-acetyl-2-(3-carboxyanilino)benzoic acid

C16H13NO5 — CID 56964583

IUPAC5-acetyl-2-(3-carboxyanilino)benzoic acid
SMILESCC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C16H13NO5/c1-9(18)10-5-6-14(13(8-10)16(21)22)17-12-4-2-3-11(7-12)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)
InChIKeyFUMRJGBEMSCDNN-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.03
Rot. Bonds5

About 5-acetyl-2-(3-carboxyanilino)benzoic acid

5-acetyl-2-(3-carboxyanilino)benzoic acid (PubChem CID 56964583) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 5-acetyl-2-(3-carboxyanilino)benzoic acid.

Molecular Properties

Compound Name5-acetyl-2-(3-carboxyanilino)benzoic acid
PubChem CID56964583
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name5-acetyl-2-(3-carboxyanilino)benzoic acid
SMILESCC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIInChI=1S/C16H13NO5/c1-9(18)10-5-6-14(13(8-10)16(21)22)17-12-4-2-3-11(7-12)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)
InChIKeyFUMRJGBEMSCDNN-UHFFFAOYSA-N
XLogP3.03
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3-carboxyanilino)benzoic acid?
The IUPAC name of 5-acetyl-2-(3-carboxyanilino)benzoic acid (CID 56964583) is 5-acetyl-2-(3-carboxyanilino)benzoic acid.
What is the SMILES notation for 5-acetyl-2-(3-carboxyanilino)benzoic acid?
The canonical SMILES for 5-acetyl-2-(3-carboxyanilino)benzoic acid is CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1.
What is the InChIKey of 5-acetyl-2-(3-carboxyanilino)benzoic acid?
The InChIKey is FUMRJGBEMSCDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-9(18)10-5-6-14(13(8-10)16(21)22)17-12-4-2-3-11(7-12)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-acetyl-2-(3-carboxyanilino)benzoic acid?
5-acetyl-2-(3-carboxyanilino)benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3-carboxyanilino)benzoic acid is sourced from PubChem (CID 56964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).