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

C12H12N2O4 — CID 80540196

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid
SMILESCC(CCN1C(=O)c2cccnc2C1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(12(17)18)4-6-14-10(15)8-3-2-5-13-9(8)11(14)16/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyNNRUTSVIGMONFC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.79
Rot. Bonds4

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

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid (PubChem CID 80540196) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid
PubChem CID80540196
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid
SMILESCC(CCN1C(=O)c2cccnc2C1=O)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-7(12(17)18)4-6-14-10(15)8-3-2-5-13-9(8)11(14)16/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyNNRUTSVIGMONFC-UHFFFAOYSA-N
XLogP0.79
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.79
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 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid (CID 80540196) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid is CC(CCN1C(=O)c2cccnc2C1=O)C(=O)O.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid?
The InChIKey is NNRUTSVIGMONFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(12(17)18)4-6-14-10(15)8-3-2-5-13-9(8)11(14)16/h2-3,5,7H,4,6H2,1H3,(H,17,18).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylbutanoic acid is sourced from PubChem (CID 80540196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).