5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C20H13NO5 — CID 5138213

IUPAC5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)
InChIKeyUTUYQGGHTUQHQQ-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.55
Rot. Bonds2

About 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 5138213) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID5138213
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)
InChIKeyUTUYQGGHTUQHQQ-UHFFFAOYSA-N
XLogP3.55
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 5138213) is 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is UTUYQGGHTUQHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25).
What are the key properties of 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 5138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).