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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Related Compounds

4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
CID 4382156
5H-Pyrrolo(3,4-b)pyridine-5,7(6H)-dione
CID 72829
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520
6-(2-Phenylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 888605
N-(4-acetylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzamide
CID 1354369
2'-Benzylspiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10615876
6-(3-nitrophenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 695599
Stk266458
CID 2961649
2-(2-Pyridinylmethyl)-1H-isoindole-1,3(2H)-dione
CID 617202
6-phenyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 704826
6-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 706271
5H,6H,7H-pyrrolo(3,4-b)pyridin-5-one
CID 10396890

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).