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

C13H10FN3O3 — CID 89412284

IUPAC(5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESNN1C(=O)NC(=O)/C(=C/C=C/c2ccccc2F)C1=O
InChIInChI=1S/C13H10FN3O3/c14-10-7-2-1-4-8(10)5-3-6-9-11(18)16-13(20)17(15)12(9)19/h1-7H,15H2,(H,16,18,20)/b5-3+,9-6-
InChIKeyPBRWYSNKGMACKN-BWRAOMHSSA-N
MW275.24 g/mol
LogP0.72
Rot. Bonds2

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

(5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 89412284) has the molecular formula C13H10FN3O3 and a molecular weight of 275.24 g/mol. Its IUPAC name is (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID89412284
Molecular FormulaC13H10FN3O3
Molecular Weight275.24 g/mol
Exact Mass275.07
IUPAC Name(5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESNN1C(=O)NC(=O)/C(=C/C=C/c2ccccc2F)C1=O
InChIInChI=1S/C13H10FN3O3/c14-10-7-2-1-4-8(10)5-3-6-9-11(18)16-13(20)17(15)12(9)19/h1-7H,15H2,(H,16,18,20)/b5-3+,9-6-
InChIKeyPBRWYSNKGMACKN-BWRAOMHSSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 89412284) is (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is NN1C(=O)NC(=O)/C(=C/C=C/c2ccccc2F)C1=O.
What is the InChIKey of (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PBRWYSNKGMACKN-BWRAOMHSSA-N. The full InChI is InChI=1S/C13H10FN3O3/c14-10-7-2-1-4-8(10)5-3-6-9-11(18)16-13(20)17(15)12(9)19/h1-7H,15H2,(H,16,18,20)/b5-3+,9-6-.
What are the key properties of (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 275.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-amino-5-[(E)-3-(2-fluorophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 89412284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).