1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile

C12H17N3O — CID 58364473

IUPAC1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile
SMILESCC(C)(C)CC(=O)N1C(C#N)CCC1C#N
InChIInChI=1S/C12H17N3O/c1-12(2,3)6-11(16)15-9(7-13)4-5-10(15)8-14/h9-10H,4-6H2,1-3H3
InChIKeyIABAUSRYQSNZJI-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.83
Rot. Bonds1

About 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile

1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile (PubChem CID 58364473) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile
PubChem CID58364473
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile
SMILESCC(C)(C)CC(=O)N1C(C#N)CCC1C#N
InChIInChI=1S/C12H17N3O/c1-12(2,3)6-11(16)15-9(7-13)4-5-10(15)8-14/h9-10H,4-6H2,1-3H3
InChIKeyIABAUSRYQSNZJI-UHFFFAOYSA-N
XLogP1.83
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile?
The IUPAC name of 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile (CID 58364473) is 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile is CC(C)(C)CC(=O)N1C(C#N)CCC1C#N.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile?
The InChIKey is IABAUSRYQSNZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,3)6-11(16)15-9(7-13)4-5-10(15)8-14/h9-10H,4-6H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile?
1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)pyrrolidine-2,5-dicarbonitrile is sourced from PubChem (CID 58364473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).