1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile

C13H20N2O2 — CID 91523070

IUPAC1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile
SMILESCC(C)(C)CCN1C(=O)C(C#N)C(=O)C1(C)C
InChIInChI=1S/C13H20N2O2/c1-12(2,3)6-7-15-11(17)9(8-14)10(16)13(15,4)5/h9H,6-7H2,1-5H3
InChIKeyBSSZIZKTSAJMNZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.75
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile

1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile (PubChem CID 91523070) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile
PubChem CID91523070
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile
SMILESCC(C)(C)CCN1C(=O)C(C#N)C(=O)C1(C)C
InChIInChI=1S/C13H20N2O2/c1-12(2,3)6-7-15-11(17)9(8-14)10(16)13(15,4)5/h9H,6-7H2,1-5H3
InChIKeyBSSZIZKTSAJMNZ-UHFFFAOYSA-N
XLogP1.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile (CID 91523070) is 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile is CC(C)(C)CCN1C(=O)C(C#N)C(=O)C1(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile?
The InChIKey is BSSZIZKTSAJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2,3)6-7-15-11(17)9(8-14)10(16)13(15,4)5/h9H,6-7H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile?
1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-5,5-dimethyl-2,4-dioxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 91523070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).