1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione

C7H11N2O5+ — CID 87462169

IUPAC1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione
SMILESCON1C(=O)CC(=O)[N+](C)(OC)C1=O
InChIInChI=1S/C7H11N2O5/c1-9(14-3)6(11)4-5(10)8(13-2)7(9)12/h4H2,1-3H3/q+1
InChIKeyRSAGDFFTSBQZOV-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.57
Rot. Bonds2

About 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione

1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione (PubChem CID 87462169) has the molecular formula C7H11N2O5+ and a molecular weight of 203.17 g/mol. Its IUPAC name is 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione
PubChem CID87462169
Molecular FormulaC7H11N2O5+
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione
SMILESCON1C(=O)CC(=O)[N+](C)(OC)C1=O
InChIInChI=1S/C7H11N2O5/c1-9(14-3)6(11)4-5(10)8(13-2)7(9)12/h4H2,1-3H3/q+1
InChIKeyRSAGDFFTSBQZOV-UHFFFAOYSA-N
XLogP-0.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione?
The IUPAC name of 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione (CID 87462169) is 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione?
The canonical SMILES for 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione is CON1C(=O)CC(=O)[N+](C)(OC)C1=O.
What is the InChIKey of 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione?
The InChIKey is RSAGDFFTSBQZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2O5/c1-9(14-3)6(11)4-5(10)8(13-2)7(9)12/h4H2,1-3H3/q+1.
What are the key properties of 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione?
1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione has a molecular weight of 203.17 g/mol, XLogP of -0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-1-methyl-1,3-diazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 87462169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).