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

C10H8N2O4 — CID 712563

IUPAC3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C10H8N2O4/c13-8(14)2-4-12-9(15)6-1-3-11-5-7(6)10(12)16/h1,3,5H,2,4H2,(H,13,14)
InChIKeyRTBDUTALJIAXHT-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.15
Rot. Bonds3

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

3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid (PubChem CID 712563) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
PubChem CID712563
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C10H8N2O4/c13-8(14)2-4-12-9(15)6-1-3-11-5-7(6)10(12)16/h1,3,5H,2,4H2,(H,13,14)
InChIKeyRTBDUTALJIAXHT-UHFFFAOYSA-N
XLogP0.15
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.15
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)propanoic acid?
The IUPAC name of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid (CID 712563) is 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid is O=C(O)CCN1C(=O)c2ccncc2C1=O.
What is the InChIKey of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
The InChIKey is RTBDUTALJIAXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-8(14)2-4-12-9(15)6-1-3-11-5-7(6)10(12)16/h1,3,5H,2,4H2,(H,13,14).
What are the key properties of 3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid?
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid has a molecular weight of 220.18 g/mol, XLogP of 0.15, 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)propanoic acid is sourced from PubChem (CID 712563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).