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

C5H7N2O3+ — CID 163510446

IUPAC1-methyl-1,3-diazinan-3-ium-2,4,6-trione
SMILESCN1C(=O)CC(=O)[NH2+]C1=O
InChIInChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)/p+1
InChIKeyDCGGMHIZEAHUJL-UHFFFAOYSA-O
MW143.12 g/mol
LogP-1.94
Rot. Bonds

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

1-methyl-1,3-diazinan-3-ium-2,4,6-trione (PubChem CID 163510446) has the molecular formula C5H7N2O3+ and a molecular weight of 143.12 g/mol. Its IUPAC name is 1-methyl-1,3-diazinan-3-ium-2,4,6-trione.

Molecular Properties

Compound Name1-methyl-1,3-diazinan-3-ium-2,4,6-trione
PubChem CID163510446
Molecular FormulaC5H7N2O3+
Molecular Weight143.12 g/mol
Exact Mass143.05
IUPAC Name1-methyl-1,3-diazinan-3-ium-2,4,6-trione
SMILESCN1C(=O)CC(=O)[NH2+]C1=O
InChIInChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)/p+1
InChIKeyDCGGMHIZEAHUJL-UHFFFAOYSA-O
XLogP-1.94
TPSA71.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3-diazinan-3-ium-2,4,6-trione?
The IUPAC name of 1-methyl-1,3-diazinan-3-ium-2,4,6-trione (CID 163510446) is 1-methyl-1,3-diazinan-3-ium-2,4,6-trione.
What is the SMILES notation for 1-methyl-1,3-diazinan-3-ium-2,4,6-trione?
The canonical SMILES for 1-methyl-1,3-diazinan-3-ium-2,4,6-trione is CN1C(=O)CC(=O)[NH2+]C1=O.
What is the InChIKey of 1-methyl-1,3-diazinan-3-ium-2,4,6-trione?
The InChIKey is DCGGMHIZEAHUJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)/p+1.
What are the key properties of 1-methyl-1,3-diazinan-3-ium-2,4,6-trione?
1-methyl-1,3-diazinan-3-ium-2,4,6-trione has a molecular weight of 143.12 g/mol, XLogP of -1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3-diazinan-3-ium-2,4,6-trione is sourced from PubChem (CID 163510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).