2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile

C9H12N2O2 — CID 61123330

IUPAC2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
SMILESCCC(C#N)N1C(=O)CC(C)C1=O
InChIInChI=1S/C9H12N2O2/c1-3-7(5-10)11-8(12)4-6(2)9(11)13/h6-7H,3-4H2,1-2H3
InChIKeyGEWZAOOROSRXTB-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.68
Rot. Bonds2

About 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile (PubChem CID 61123330) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
PubChem CID61123330
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
SMILESCCC(C#N)N1C(=O)CC(C)C1=O
InChIInChI=1S/C9H12N2O2/c1-3-7(5-10)11-8(12)4-6(2)9(11)13/h6-7H,3-4H2,1-2H3
InChIKeyGEWZAOOROSRXTB-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
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

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanenitrile
CID 61121941
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61238282
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanenitrile
CID 64834778
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)butanenitrile
CID 61122730
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 61036813
1-(1-amino-3-methylbutan-2-yl)-3-methylpyrrolidine-2,5-dione
CID 65191994
2-ethyl-2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61121959
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 58728330
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
2-(2-ethyl-5-oxopyrrolidin-1-yl)butanenitrile
CID 68841358
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanethioamide
CID 61238292
2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)butanenitrile
CID 79580018

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile (CID 61123330) is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile is CCC(C#N)N1C(=O)CC(C)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
The InChIKey is GEWZAOOROSRXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7(5-10)11-8(12)4-6(2)9(11)13/h6-7H,3-4H2,1-2H3.
What are the key properties of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile?
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 61123330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).