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

C10H7N3O5 — CID 66605218

IUPAC1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C10H7N3O5/c14-8-5-9(15)12(10(16)11-8)6-1-3-7(4-2-6)13(17)18/h1-4H,5H2,(H,11,14,16)
InChIKeyLDIKVUXDWNPMKZ-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.57
Rot. Bonds2

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

1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 66605218) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID66605218
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Name1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIInChI=1S/C10H7N3O5/c14-8-5-9(15)12(10(16)11-8)6-1-3-7(4-2-6)13(17)18/h1-4H,5H2,(H,11,14,16)
InChIKeyLDIKVUXDWNPMKZ-UHFFFAOYSA-N
XLogP0.57
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-5-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 107335736
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione
CID 135510190
10-(4-nitrophenyl)-9H-acridine
CID 12969132
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 112597689
1-(4-nitrophenyl)azepan-2-one
CID 58962770
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
5-(4-nitrophenyl)-5-azaspiro[2.5]octane
CID 133480921

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 66605218) is 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)N1.
What is the InChIKey of 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LDIKVUXDWNPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c14-8-5-9(15)12(10(16)11-8)6-1-3-7(4-2-6)13(17)18/h1-4H,5H2,(H,11,14,16).
What are the key properties of 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 249.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 66605218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).