5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione

C14H17FN4O4 — CID 72655630

IUPAC5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione
SMILESCCCCN1C=C([N+](=O)[O-])C(=C2C(=O)NC(=O)N2CC)C=C1F
InChIInChI=1S/C14H17FN4O4/c1-3-5-6-17-8-10(19(22)23)9(7-11(17)15)12-13(20)16-14(21)18(12)4-2/h7-8H,3-6H2,1-2H3,(H,16,20,21)
InChIKeyPLICFIRBRQGBAF-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.86
Rot. Bonds5

About 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione

5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione (PubChem CID 72655630) has the molecular formula C14H17FN4O4 and a molecular weight of 324.31 g/mol. Its IUPAC name is 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione
PubChem CID72655630
Molecular FormulaC14H17FN4O4
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione
SMILESCCCCN1C=C([N+](=O)[O-])C(=C2C(=O)NC(=O)N2CC)C=C1F
InChIInChI=1S/C14H17FN4O4/c1-3-5-6-17-8-10(19(22)23)9(7-11(17)15)12-13(20)16-14(21)18(12)4-2/h7-8H,3-6H2,1-2H3,(H,16,20,21)
InChIKeyPLICFIRBRQGBAF-UHFFFAOYSA-N
XLogP1.86
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione?
The IUPAC name of 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione (CID 72655630) is 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione?
The canonical SMILES for 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione is CCCCN1C=C([N+](=O)[O-])C(=C2C(=O)NC(=O)N2CC)C=C1F.
What is the InChIKey of 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione?
The InChIKey is PLICFIRBRQGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O4/c1-3-5-6-17-8-10(19(22)23)9(7-11(17)15)12-13(20)16-14(21)18(12)4-2/h7-8H,3-6H2,1-2H3,(H,16,20,21).
What are the key properties of 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione?
5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione has a molecular weight of 324.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butyl-2-fluoro-5-nitro-4-pyridinylidene)-1-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 72655630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).