2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid

C12H12N2O5 — CID 62478453

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H12N2O5/c1-19-6-4-8(12(17)18)14-10(15)7-3-2-5-13-9(7)11(14)16/h2-3,5,8H,4,6H2,1H3,(H,17,18)
InChIKeyHWVPFZXHSLRULQ-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.17
Rot. Bonds5

About 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid (PubChem CID 62478453) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
PubChem CID62478453
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
SMILESCOCCC(C(=O)O)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H12N2O5/c1-19-6-4-8(12(17)18)14-10(15)7-3-2-5-13-9(7)11(14)16/h2-3,5,8H,4,6H2,1H3,(H,17,18)
InChIKeyHWVPFZXHSLRULQ-UHFFFAOYSA-N
XLogP0.17
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid (CID 62478453) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid is COCCC(C(=O)O)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid?
The InChIKey is HWVPFZXHSLRULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-6-4-8(12(17)18)14-10(15)7-3-2-5-13-9(7)11(14)16/h2-3,5,8H,4,6H2,1H3,(H,17,18).
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid is sourced from PubChem (CID 62478453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).