3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile

C10H13N3O3 — CID 171977517

IUPAC3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
SMILESCCCCN1C(=O)C(=O)N(CCC#N)C1=O
InChIInChI=1S/C10H13N3O3/c1-2-3-6-12-8(14)9(15)13(10(12)16)7-4-5-11/h2-4,6-7H2,1H3
InChIKeyGEFDZUDOWJRQQL-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.49
Rot. Bonds5

About 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile

3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile (PubChem CID 171977517) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
PubChem CID171977517
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
SMILESCCCCN1C(=O)C(=O)N(CCC#N)C1=O
InChIInChI=1S/C10H13N3O3/c1-2-3-6-12-8(14)9(15)13(10(12)16)7-4-5-11/h2-4,6-7H2,1H3
InChIKeyGEFDZUDOWJRQQL-UHFFFAOYSA-N
XLogP0.49
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile?
The IUPAC name of 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile (CID 171977517) is 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile is CCCCN1C(=O)C(=O)N(CCC#N)C1=O.
What is the InChIKey of 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile?
The InChIKey is GEFDZUDOWJRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-2-3-6-12-8(14)9(15)13(10(12)16)7-4-5-11/h2-4,6-7H2,1H3.
What are the key properties of 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile?
3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile has a molecular weight of 223.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile is sourced from PubChem (CID 171977517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).