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

C12H11N3O2 — CID 61123534

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H11N3O2/c1-2-4-8(7-13)15-11(16)9-5-3-6-14-10(9)12(15)17/h3,5-6,8H,2,4H2,1H3
InChIKeyMTVHGSJEMSTHTI-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.37
Rot. Bonds3

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

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile (PubChem CID 61123534) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile
PubChem CID61123534
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile
SMILESCCCC(C#N)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H11N3O2/c1-2-4-8(7-13)15-11(16)9-5-3-6-14-10(9)12(15)17/h3,5-6,8H,2,4H2,1H3
InChIKeyMTVHGSJEMSTHTI-UHFFFAOYSA-N
XLogP1.37
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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'}

Analyze 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
CID 54892623
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)pentanenitrile
CID 63267019
2-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)pentanenitrile
CID 103430324
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-ethylbutanenitrile
CID 13246854
6-methoxypyrrolo[3,4-b]pyridine-5,7-dione
CID 59172841
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-methylpropanenitrile
CID 13246849
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methoxypropanoic acid
CID 81078669
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1-methylpyrazole-4-carbonitrile
CID 79504530
6-(4-hydroxy-2-methylbutyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 66106725
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile (CID 61123534) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile is CCCC(C#N)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile?
The InChIKey is MTVHGSJEMSTHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-4-8(7-13)15-11(16)9-5-3-6-14-10(9)12(15)17/h3,5-6,8H,2,4H2,1H3.
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile?
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pentanenitrile has a molecular weight of 229.24 g/mol, XLogP of 1.37, 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)pentanenitrile is sourced from PubChem (CID 61123534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).