(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium

C7H8N3O3+ — CID 178100535

IUPAC(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium
SMILESC=[N+]=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C7H8N3O3/c1-8-4-5(11)9(2)7(13)10(3)6(4)12/h1H2,2-3H3/q+1
InChIKeyWYSHIQCGFARNDF-UHFFFAOYSA-N
MW182.16 g/mol
LogP-1.75
Rot. Bonds

About (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium

(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium (PubChem CID 178100535) has the molecular formula C7H8N3O3+ and a molecular weight of 182.16 g/mol. Its IUPAC name is (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium
PubChem CID178100535
Molecular FormulaC7H8N3O3+
Molecular Weight182.16 g/mol
Exact Mass182.06
IUPAC Name(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium
SMILESC=[N+]=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C7H8N3O3/c1-8-4-5(11)9(2)7(13)10(3)6(4)12/h1H2,2-3H3/q+1
InChIKeyWYSHIQCGFARNDF-UHFFFAOYSA-N
XLogP-1.75
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_sixes(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Dimethylbarbituric acid
CID 69860
5-Methoxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 20684424
N-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)acetamide
CID 23506187
CID 59967642
CID 59967642
5-Imino-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 85593651
4-Isocyano-1,3,9-trimethylpurine-2,6,8-trione
CID 141291663
[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]oxidanium
CID 145260634
1,1,3-Trimethyl-1,3-diazinan-1-ium-2,4,6-trione
CID 145751320
1,3-Dimethyl-1,3-diazinane-2,4,6-trione;hydron
CID 174676405
Argon;1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 175315550
1,3-Bis(trideuteriomethyl)-1,3-diazinane-2,4,6-trione
CID 176850748
Potassium 1,3-dimethyl-5-oxidoimino-1,3-diazinane-2,4,6-trione
CID 132933617

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium?
The IUPAC name of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium (CID 178100535) is (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium.
What is the SMILES notation for (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium?
The canonical SMILES for (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium is C=[N+]=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium?
The InChIKey is WYSHIQCGFARNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N3O3/c1-8-4-5(11)9(2)7(13)10(3)6(4)12/h1H2,2-3H3/q+1.
What are the key properties of (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium?
(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium has a molecular weight of 182.16 g/mol, XLogP of -1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium is sourced from PubChem (CID 178100535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).