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

C13H13N3O2 — CID 13246854

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H13N3O2/c1-3-13(4-2,8-14)16-11(17)9-6-5-7-15-10(9)12(16)18/h5-7H,3-4H2,1-2H3
InChIKeyMFPBDXCFMDFZJS-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.76
Rot. Bonds3

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

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile (PubChem CID 13246854) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile
PubChem CID13246854
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H13N3O2/c1-3-13(4-2,8-14)16-11(17)9-6-5-7-15-10(9)12(16)18/h5-7H,3-4H2,1-2H3
InChIKeyMFPBDXCFMDFZJS-UHFFFAOYSA-N
XLogP1.76
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
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-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile (CID 13246854) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile is CCC(C#N)(CC)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile?
The InChIKey is MFPBDXCFMDFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-3-13(4-2,8-14)16-11(17)9-6-5-7-15-10(9)12(16)18/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile has a molecular weight of 243.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile is sourced from PubChem (CID 13246854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).