6-phenacyl-1H-1,3,5-triazine-2,4-dione

C11H9N3O3 — CID 17065353

IUPAC6-phenacyl-1H-1,3,5-triazine-2,4-dione
SMILESO=C(Cc1nc(=O)[nH]c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C11H9N3O3/c15-8(7-4-2-1-3-5-7)6-9-12-10(16)14-11(17)13-9/h1-5H,6H2,(H2,12,13,14,16,17)
InChIKeyMIFLHWPYGWFBLO-UHFFFAOYSA-N
MW231.21 g/mol
LogP-0.12
Rot. Bonds3

About 6-phenacyl-1H-1,3,5-triazine-2,4-dione

6-phenacyl-1H-1,3,5-triazine-2,4-dione (PubChem CID 17065353) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 6-phenacyl-1H-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-phenacyl-1H-1,3,5-triazine-2,4-dione
PubChem CID17065353
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name6-phenacyl-1H-1,3,5-triazine-2,4-dione
SMILESO=C(Cc1nc(=O)[nH]c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C11H9N3O3/c15-8(7-4-2-1-3-5-7)6-9-12-10(16)14-11(17)13-9/h1-5H,6H2,(H2,12,13,14,16,17)
InChIKeyMIFLHWPYGWFBLO-UHFFFAOYSA-N
XLogP-0.12
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-phenacyl-4-phenyl-1H-imidazole-5-carboxylate
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2-(1-methyltriazol-4-yl)-1-phenylethanone
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2-(5-nitro-1H-pyrrol-2-yl)-1-phenylethanone
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2-naphthalen-1-yl-1-phenylethanone
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bis(1,3-diphenylpropane-1,3-dione);zinc
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CID 174915828

Frequently Asked Questions

What is the IUPAC name of 6-phenacyl-1H-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-phenacyl-1H-1,3,5-triazine-2,4-dione (CID 17065353) is 6-phenacyl-1H-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-phenacyl-1H-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-phenacyl-1H-1,3,5-triazine-2,4-dione is O=C(Cc1nc(=O)[nH]c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 6-phenacyl-1H-1,3,5-triazine-2,4-dione?
The InChIKey is MIFLHWPYGWFBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-8(7-4-2-1-3-5-7)6-9-12-10(16)14-11(17)13-9/h1-5H,6H2,(H2,12,13,14,16,17).
What are the key properties of 6-phenacyl-1H-1,3,5-triazine-2,4-dione?
6-phenacyl-1H-1,3,5-triazine-2,4-dione has a molecular weight of 231.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenacyl-1H-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 17065353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).