1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione

C13H15N3O4 — CID 7359729

IUPAC1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O
InChIInChI=1S/C13H15N3O4/c1-2-3-7-15-11(18)12(19)16(13(15)20)8-10(17)9-5-4-6-14-9/h4-6,14H,2-3,7-8H2,1H3
InChIKeyNGAAHDYSBFEYMA-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.79
Rot. Bonds6

About 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione

1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione (PubChem CID 7359729) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
PubChem CID7359729
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione
SMILESCCCCN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O
InChIInChI=1S/C13H15N3O4/c1-2-3-7-15-11(18)12(19)16(13(15)20)8-10(17)9-5-4-6-14-9/h4-6,14H,2-3,7-8H2,1H3
InChIKeyNGAAHDYSBFEYMA-UHFFFAOYSA-N
XLogP0.79
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
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 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione (CID 7359729) is 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione is CCCCN1C(=O)C(=O)N(CC(=O)c2ccc[nH]2)C1=O.
What is the InChIKey of 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
The InChIKey is NGAAHDYSBFEYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-3-7-15-11(18)12(19)16(13(15)20)8-10(17)9-5-4-6-14-9/h4-6,14H,2-3,7-8H2,1H3.
What are the key properties of 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione?
1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione has a molecular weight of 277.28 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7359729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).