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

C11H10N2O4 — CID 56828914

IUPAC4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C11H10N2O4/c14-9(15)2-1-5-13-10(16)7-3-4-12-6-8(7)11(13)17/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyNMADBICZDWMUPC-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.54
Rot. Bonds4

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

4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid (PubChem CID 56828914) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid
PubChem CID56828914
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C11H10N2O4/c14-9(15)2-1-5-13-10(16)7-3-4-12-6-8(7)11(13)17/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyNMADBICZDWMUPC-UHFFFAOYSA-N
XLogP0.54
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.54
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-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid?
The IUPAC name of 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid (CID 56828914) is 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid?
The canonical SMILES for 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid is O=C(O)CCCN1C(=O)c2ccncc2C1=O.
What is the InChIKey of 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid?
The InChIKey is NMADBICZDWMUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-9(15)2-1-5-13-10(16)7-3-4-12-6-8(7)11(13)17/h3-4,6H,1-2,5H2,(H,14,15).
What are the key properties of 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid?
4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)butanoic acid is sourced from PubChem (CID 56828914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).