3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid

C14H8N2O4 — CID 622617

IUPAC3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C14H8N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h1-7H,(H,19,20)
InChIKeyRMOQRHJKQBNGQL-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.58
Rot. Bonds2

About 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid

3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid (PubChem CID 622617) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
PubChem CID622617
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C14H8N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h1-7H,(H,19,20)
InChIKeyRMOQRHJKQBNGQL-UHFFFAOYSA-N
XLogP1.58
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The IUPAC name of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid (CID 622617) is 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid.
What is the SMILES notation for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The canonical SMILES for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The InChIKey is RMOQRHJKQBNGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-12-10-5-2-6-15-11(10)13(18)16(12)9-4-1-3-8(7-9)14(19)20/h1-7H,(H,19,20).
What are the key properties of 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid is sourced from PubChem (CID 622617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).