2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid

C13H16N2O4 — CID 150205111

IUPAC2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid
SMILESCC(C)N1CC=CC2=C1C(=O)N(C(C)C(=O)O)C2=O
InChIInChI=1S/C13H16N2O4/c1-7(2)14-6-4-5-9-10(14)12(17)15(11(9)16)8(3)13(18)19/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyFQHXOAZVGIATCS-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.36
Rot. Bonds3

About 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid

2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid (PubChem CID 150205111) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid
PubChem CID150205111
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid
SMILESCC(C)N1CC=CC2=C1C(=O)N(C(C)C(=O)O)C2=O
InChIInChI=1S/C13H16N2O4/c1-7(2)14-6-4-5-9-10(14)12(17)15(11(9)16)8(3)13(18)19/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyFQHXOAZVGIATCS-UHFFFAOYSA-N
XLogP0.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.36
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 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid?
The IUPAC name of 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid (CID 150205111) is 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid.
What is the SMILES notation for 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid?
The canonical SMILES for 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid is CC(C)N1CC=CC2=C1C(=O)N(C(C)C(=O)O)C2=O.
What is the InChIKey of 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid?
The InChIKey is FQHXOAZVGIATCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(2)14-6-4-5-9-10(14)12(17)15(11(9)16)8(3)13(18)19/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid?
2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxo-1-propan-2-yl-2H-pyrrolo[3,4-b]pyridin-6-yl)propanoic acid is sourced from PubChem (CID 150205111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).