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

C12H11N3O2 — CID 55204796

IUPAC2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C12H11N3O2/c1-3-12(2,7-13)15-10(16)8-4-5-14-6-9(8)11(15)17/h4-6H,3H2,1-2H3
InChIKeyWNEDFNIBWLVNND-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.37
Rot. Bonds2

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

2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile (PubChem CID 55204796) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile
PubChem CID55204796
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C12H11N3O2/c1-3-12(2,7-13)15-10(16)8-4-5-14-6-9(8)11(15)17/h4-6H,3H2,1-2H3
InChIKeyWNEDFNIBWLVNND-UHFFFAOYSA-N
XLogP1.37
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.37
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-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile?
The IUPAC name of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile (CID 55204796) is 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile?
The canonical SMILES for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile is CCC(C)(C#N)N1C(=O)c2ccncc2C1=O.
What is the InChIKey of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile?
The InChIKey is WNEDFNIBWLVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-3-12(2,7-13)15-10(16)8-4-5-14-6-9(8)11(15)17/h4-6H,3H2,1-2H3.
What are the key properties of 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile?
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile has a molecular weight of 229.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile is sourced from PubChem (CID 55204796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).