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

C12H12N2O4 — CID 64700768

IUPAC3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C12H12N2O4/c1-12(2,5-9(15)16)14-10(17)7-3-4-13-6-8(7)11(14)18/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyMAMVWQFRFFVETD-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.93
Rot. Bonds3

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

3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid (PubChem CID 64700768) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
PubChem CID64700768
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C12H12N2O4/c1-12(2,5-9(15)16)14-10(17)7-3-4-13-6-8(7)11(14)18/h3-4,6H,5H2,1-2H3,(H,15,16)
InChIKeyMAMVWQFRFFVETD-UHFFFAOYSA-N
XLogP0.93
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.93
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-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid (CID 64700768) is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)N1C(=O)c2ccncc2C1=O.
What is the InChIKey of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid?
The InChIKey is MAMVWQFRFFVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(2,5-9(15)16)14-10(17)7-3-4-13-6-8(7)11(14)18/h3-4,6H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid?
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 64700768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).