2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione

C12H11N3O3 — CID 134214333

IUPAC2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
SMILESO=C1NC(O)NC(=O)C1=C/C=C/c1cccnc1
InChIInChI=1S/C12H11N3O3/c16-10-9(11(17)15-12(18)14-10)5-1-3-8-4-2-6-13-7-8/h1-7,12,18H,(H,14,16)(H,15,17)/b3-1+,9-5-
InChIKeyYTHKIHJOWNWUDS-SJAMCSFMSA-N
MW245.24 g/mol
LogP-0.46
Rot. Bonds2

About 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione

2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione (PubChem CID 134214333) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
PubChem CID134214333
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
SMILESO=C1NC(O)NC(=O)C1=C/C=C/c1cccnc1
InChIInChI=1S/C12H11N3O3/c16-10-9(11(17)15-12(18)14-10)5-1-3-8-4-2-6-13-7-8/h1-7,12,18H,(H,14,16)(H,15,17)/b3-1+,9-5-
InChIKeyYTHKIHJOWNWUDS-SJAMCSFMSA-N
XLogP-0.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione (CID 134214333) is 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione is O=C1NC(O)NC(=O)C1=C/C=C/c1cccnc1.
What is the InChIKey of 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione?
The InChIKey is YTHKIHJOWNWUDS-SJAMCSFMSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-10-9(11(17)15-12(18)14-10)5-1-3-8-4-2-6-13-7-8/h1-7,12,18H,(H,14,16)(H,15,17)/b3-1+,9-5-.
What are the key properties of 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione?
2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione has a molecular weight of 245.24 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(E)-3-pyridin-3-ylprop-2-enylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 134214333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).