4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid

C12H8N2O5 — CID 10978198

IUPAC4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=NOC3C(=O)NC(=O)C23)cc1
InChIInChI=1S/C12H8N2O5/c15-10-7-8(14-19-9(7)11(16)13-10)5-1-3-6(4-2-5)12(17)18/h1-4,7,9H,(H,17,18)(H,13,15,16)
InChIKeyBWIYYZYKQDOLDM-UHFFFAOYSA-N
MW260.21 g/mol
LogP-0.24
Rot. Bonds2

About 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid

4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid (PubChem CID 10978198) has the molecular formula C12H8N2O5 and a molecular weight of 260.21 g/mol. Its IUPAC name is 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
PubChem CID10978198
Molecular FormulaC12H8N2O5
Molecular Weight260.21 g/mol
Exact Mass260.04
IUPAC Name4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(C2=NOC3C(=O)NC(=O)C23)cc1
InChIInChI=1S/C12H8N2O5/c15-10-7-8(14-19-9(7)11(16)13-10)5-1-3-6(4-2-5)12(17)18/h1-4,7,9H,(H,17,18)(H,13,15,16)
InChIKeyBWIYYZYKQDOLDM-UHFFFAOYSA-N
XLogP-0.24
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid?
The IUPAC name of 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid (CID 10978198) is 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid?
The canonical SMILES for 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid is O=C(O)c1ccc(C2=NOC3C(=O)NC(=O)C23)cc1.
What is the InChIKey of 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid?
The InChIKey is BWIYYZYKQDOLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-10-7-8(14-19-9(7)11(16)13-10)5-1-3-6(4-2-5)12(17)18/h1-4,7,9H,(H,17,18)(H,13,15,16).
What are the key properties of 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid?
4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid has a molecular weight of 260.21 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid is sourced from PubChem (CID 10978198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).