5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione

C13H9FN2O4 — CID 172965103

IUPAC5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(=O)/C=C/c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C13H9FN2O4/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,10H,(H2,15,16,18,19,20)/b6-3+
InChIKeyOUUMUZRVETVCKP-ZZXKWVIFSA-N
MW276.22 g/mol
LogP0.39
Rot. Bonds3

About 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione

5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 172965103) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione
PubChem CID172965103
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Name5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(=O)/C=C/c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C13H9FN2O4/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,10H,(H2,15,16,18,19,20)/b6-3+
InChIKeyOUUMUZRVETVCKP-ZZXKWVIFSA-N
XLogP0.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione (CID 172965103) is 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(=O)/C=C/c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is OUUMUZRVETVCKP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9FN2O4/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,10H,(H2,15,16,18,19,20)/b6-3+.
What are the key properties of 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione?
5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 276.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 172965103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).