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

C11H9N3O2 — CID 13246849

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C11H9N3O2/c1-11(2,6-12)14-9(15)7-4-3-5-13-8(7)10(14)16/h3-5H,1-2H3
InChIKeySPGCOXWFTFRTAS-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.98
Rot. Bonds1

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

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile (PubChem CID 13246849) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile
PubChem CID13246849
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C11H9N3O2/c1-11(2,6-12)14-9(15)7-4-3-5-13-8(7)10(14)16/h3-5H,1-2H3
InChIKeySPGCOXWFTFRTAS-UHFFFAOYSA-N
XLogP0.98
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.98
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-methylpropanenitrile?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile (CID 13246849) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile is CC(C)(C#N)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile?
The InChIKey is SPGCOXWFTFRTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-11(2,6-12)14-9(15)7-4-3-5-13-8(7)10(14)16/h3-5H,1-2H3.
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile has a molecular weight of 215.21 g/mol, XLogP of 0.98, 1 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-methylpropanenitrile is sourced from PubChem (CID 13246849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).