2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid

C13H14N2O4 — CID 63644472

IUPAC2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C13H14N2O4/c1-13(2,3)9(12(18)19)15-10(16)7-4-5-14-6-8(7)11(15)17/h4-6,9H,1-3H3,(H,18,19)
InChIKeyUEMZCSBLKFJQGM-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.18
Rot. Bonds2

About 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 63644472) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
PubChem CID63644472
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C13H14N2O4/c1-13(2,3)9(12(18)19)15-10(16)7-4-5-14-6-8(7)11(15)17/h4-6,9H,1-3H3,(H,18,19)
InChIKeyUEMZCSBLKFJQGM-UHFFFAOYSA-N
XLogP1.18
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.18
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-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid (CID 63644472) is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N1C(=O)c2ccncc2C1=O.
What is the InChIKey of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is UEMZCSBLKFJQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2,3)9(12(18)19)15-10(16)7-4-5-14-6-8(7)11(15)17/h4-6,9H,1-3H3,(H,18,19).
What are the key properties of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid?
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 63644472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).