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

C20H13NO5 — CID 3801816

IUPAC2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O
InChIInChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)
InChIKeyUQERWVCWWZALRG-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.55
Rot. Bonds2

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

2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 3801816) has the molecular formula C20H13NO5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID3801816
Molecular FormulaC20H13NO5
Molecular Weight347.33 g/mol
Exact Mass347.08
IUPAC Name2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O
InChIInChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)
InChIKeyUQERWVCWWZALRG-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 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 3801816) is 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is UQERWVCWWZALRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25).
What are the key properties of 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
2-amino-5-(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 2-amino-5-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 3801816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).