5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione

C12H13N3O4 — CID 115429011

IUPAC5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
SMILESCC1(C)CNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4/c1-12(2)7-13-11(17)14(10(12)16)8-3-5-9(6-4-8)15(18)19/h3-6H,7H2,1-2H3,(H,13,17)
InChIKeyVBFDZTXRTHKYKP-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.68
Rot. Bonds2

About 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione

5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione (PubChem CID 115429011) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
PubChem CID115429011
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
SMILESCC1(C)CNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4/c1-12(2)7-13-11(17)14(10(12)16)8-3-5-9(6-4-8)15(18)19/h3-6H,7H2,1-2H3,(H,13,17)
InChIKeyVBFDZTXRTHKYKP-UHFFFAOYSA-N
XLogP1.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(4-nitrophenyl)-1,3-diazepane-2,4-dione
CID 80540903
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218
5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 65222260
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
CID 139037539
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
4,4-dimethyl-5-methylidene-1,3-bis(4-nitrophenyl)imidazolidin-2-one
CID 10067588
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2928138

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione (CID 115429011) is 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione is CC1(C)CNC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
The InChIKey is VBFDZTXRTHKYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2)7-13-11(17)14(10(12)16)8-3-5-9(6-4-8)15(18)19/h3-6H,7H2,1-2H3,(H,13,17).
What are the key properties of 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione?
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione has a molecular weight of 263.25 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 115429011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).