2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione

C10H8N4O4 — CID 135510190

IUPAC2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=Nc2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C10H8N4O4/c15-8-5-9(16)13-10(12-8)11-6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H2,11,12,13,15,16)
InChIKeyMLBSISPVJBUJRY-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.22
Rot. Bonds2

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

2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione (PubChem CID 135510190) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione
PubChem CID135510190
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)NC(=Nc2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C10H8N4O4/c15-8-5-9(16)13-10(12-8)11-6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H2,11,12,13,15,16)
InChIKeyMLBSISPVJBUJRY-UHFFFAOYSA-N
XLogP0.22
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-nitro-4-nitrosobenzene
CID 643547
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218
5,6-difluoro-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135981210
1,4-dinitrobenzene;nitrous acid
CID 174371180
5-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 135563965
5-bromo-7-methyl-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135559733
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165869
methyl-(4-nitrophenyl)diazene
CID 20760343
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
[8a-[(4-nitrophenyl)diazenyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-yl]-(4-nitrophenyl)diazene
CID 12828362
(4-nitrophenyl)-phenyldiazene
CID 17222
(5Z)-5-benzylidene-4-(4-nitrophenyl)imino-1,3-thiazolidin-2-one
CID 135711695

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione?
The IUPAC name of 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione (CID 135510190) is 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione is O=C1CC(=O)NC(=Nc2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione?
The InChIKey is MLBSISPVJBUJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c15-8-5-9(16)13-10(12-8)11-6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H2,11,12,13,15,16).
What are the key properties of 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione?
2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione has a molecular weight of 248.20 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)imino-1,3-diazinane-4,6-dione is sourced from PubChem (CID 135510190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).