5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid

C14H9N3O6 — CID 169326792

IUPAC5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(O)c(C(=O)O)c1)C(=O)NC2=O
InChIInChI=1S/C14H9N3O6/c15-11-10-7(12(20)16-13(10)21)4-9(19)17(11)5-1-2-8(18)6(3-5)14(22)23/h1-4,18H,15H2,(H,22,23)(H,16,20,21)
InChIKeyXBZHEBKJEHPFJL-UHFFFAOYSA-N
MW315.24 g/mol
LogP-0.29
Rot. Bonds2

About 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid

5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid (PubChem CID 169326792) has the molecular formula C14H9N3O6 and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
PubChem CID169326792
Molecular FormulaC14H9N3O6
Molecular Weight315.24 g/mol
Exact Mass315.05
IUPAC Name5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(O)c(C(=O)O)c1)C(=O)NC2=O
InChIInChI=1S/C14H9N3O6/c15-11-10-7(12(20)16-13(10)21)4-9(19)17(11)5-1-2-8(18)6(3-5)14(22)23/h1-4,18H,15H2,(H,22,23)(H,16,20,21)
InChIKeyXBZHEBKJEHPFJL-UHFFFAOYSA-N
XLogP-0.29
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 65512
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5-(Benzoylamino)-2-hydroxybenzoic acid
CID 293294
5-{[([1,1'-Biphenyl]-3-Yl)carbamoyl]amino}-2-Hydroxybenzoic Acid
CID 121493970
Benzoicacid,5-[[5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-1-oxopentyl]amino]-2-hydroxy-
CID 260019
5-(3-Carboxy-propionylamino)-2-hydroxy-benzoic acid
CID 1534300
Benzamide, 5-(acetylamino)-2-hydroxy-
CID 10330248
5-(3-Benzoylthioureido)-2-hydroxybenzoic acid
CID 847562
5-(4-Aminobenzamido)-2,3-cresotic acid
CID 22640
N-methacryloyl-5-aminosalicylic acid
CID 171252
poly(N-acryloyl-5-aminosalicylic acid)
CID 21885285
5-({3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoyl}amino)-2-hydroxybenzoic acid
CID 7642658

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid (CID 169326792) is 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid is Nc1c2c(cc(=O)n1-c1ccc(O)c(C(=O)O)c1)C(=O)NC2=O.
What is the InChIKey of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid?
The InChIKey is XBZHEBKJEHPFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O6/c15-11-10-7(12(20)16-13(10)21)4-9(19)17(11)5-1-2-8(18)6(3-5)14(22)23/h1-4,18H,15H2,(H,22,23)(H,16,20,21).
What are the key properties of 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid?
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid has a molecular weight of 315.24 g/mol, XLogP of -0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 169326792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).