3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile

C9H12N2O2 — CID 62734451

IUPAC3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile
SMILESCC1(C)CC(=O)N(CCC#N)C1=O
InChIInChI=1S/C9H12N2O2/c1-9(2)6-7(12)11(8(9)13)5-3-4-10/h3,5-6H2,1-2H3
InChIKeyLDLJAIVLNGRNMU-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.69
Rot. Bonds2

About 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile

3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile (PubChem CID 62734451) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile
PubChem CID62734451
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile
SMILESCC1(C)CC(=O)N(CCC#N)C1=O
InChIInChI=1S/C9H12N2O2/c1-9(2)6-7(12)11(8(9)13)5-3-4-10/h3,5-6H2,1-2H3
InChIKeyLDLJAIVLNGRNMU-UHFFFAOYSA-N
XLogP0.69
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212
1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
CID 106209087
2-amino-4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
CID 65301971
3,3-dimethyl-1-[2-(methylamino)ethyl]pyrrolidine-2,5-dione
CID 65297434
4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methyl-2-(methylamino)butanenitrile
CID 65301628
1-(3-hydroxy-3-methylbutyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 79360715
3,3-dimethyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 65301376
2-(cyclopropylamino)-4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbutanenitrile
CID 65301534
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methyl-2-(methylamino)propanenitrile
CID 65301239
3,3-dimethyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 65301965
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804259
5-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)pentanenitrile
CID 60673991

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile?
The IUPAC name of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile (CID 62734451) is 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile is CC1(C)CC(=O)N(CCC#N)C1=O.
What is the InChIKey of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile?
The InChIKey is LDLJAIVLNGRNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2)6-7(12)11(8(9)13)5-3-4-10/h3,5-6H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile?
3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)propanenitrile is sourced from PubChem (CID 62734451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).