4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile

C10H13N3O3 — CID 78827149

IUPAC4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile
SMILESCC(C)N1C(=O)C(=O)N(CCCC#N)C1=O
InChIInChI=1S/C10H13N3O3/c1-7(2)13-9(15)8(14)12(10(13)16)6-4-3-5-11/h7H,3-4,6H2,1-2H3
InChIKeyRXSHXACSJHIFAV-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.49
Rot. Bonds4

About 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile

4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile (PubChem CID 78827149) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile
PubChem CID78827149
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile
SMILESCC(C)N1C(=O)C(=O)N(CCCC#N)C1=O
InChIInChI=1S/C10H13N3O3/c1-7(2)13-9(15)8(14)12(10(13)16)6-4-3-5-11/h7H,3-4,6H2,1-2H3
InChIKeyRXSHXACSJHIFAV-UHFFFAOYSA-N
XLogP0.49
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile?
The IUPAC name of 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile (CID 78827149) is 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile?
The canonical SMILES for 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile is CC(C)N1C(=O)C(=O)N(CCCC#N)C1=O.
What is the InChIKey of 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile?
The InChIKey is RXSHXACSJHIFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-7(2)13-9(15)8(14)12(10(13)16)6-4-3-5-11/h7H,3-4,6H2,1-2H3.
What are the key properties of 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile?
4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile has a molecular weight of 223.23 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)butanenitrile is sourced from PubChem (CID 78827149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).