3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile

C9H13N3O2 — CID 593423

IUPAC3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile
SMILESCN1C(=O)N(CCC#N)C(C)(C)C1=O
InChIInChI=1S/C9H13N3O2/c1-9(2)7(13)11(3)8(14)12(9)6-4-5-10/h4,6H2,1-3H3
InChIKeyHNMWVELBCHXHQN-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.57
Rot. Bonds2

About 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile

3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile (PubChem CID 593423) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile
PubChem CID593423
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile
SMILESCN1C(=O)N(CCC#N)C(C)(C)C1=O
InChIInChI=1S/C9H13N3O2/c1-9(2)7(13)11(3)8(14)12(9)6-4-5-10/h4,6H2,1-3H3
InChIKeyHNMWVELBCHXHQN-UHFFFAOYSA-N
XLogP0.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile?
The IUPAC name of 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile (CID 593423) is 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile is CN1C(=O)N(CCC#N)C(C)(C)C1=O.
What is the InChIKey of 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile?
The InChIKey is HNMWVELBCHXHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-9(2)7(13)11(3)8(14)12(9)6-4-5-10/h4,6H2,1-3H3.
What are the key properties of 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile?
3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile has a molecular weight of 195.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propanenitrile is sourced from PubChem (CID 593423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).