1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

C16H12N2O4 — CID 174400617

IUPAC1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2ccccc2Oc2ccccc2)C(=O)N1
InChIInChI=1S/C16H12N2O4/c19-14-10-15(20)18(16(21)17-14)12-8-4-5-9-13(12)22-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
InChIKeyXXTPUIOSPOHMCB-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.45
Rot. Bonds3

About 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 174400617) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID174400617
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2ccccc2Oc2ccccc2)C(=O)N1
InChIInChI=1S/C16H12N2O4/c19-14-10-15(20)18(16(21)17-14)12-8-4-5-9-13(12)22-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
InChIKeyXXTPUIOSPOHMCB-UHFFFAOYSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 174400617) is 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2ccccc2Oc2ccccc2)C(=O)N1.
What is the InChIKey of 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XXTPUIOSPOHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-14-10-15(20)18(16(21)17-14)12-8-4-5-9-13(12)22-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21).
What are the key properties of 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?
1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 296.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 174400617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).