methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate

C8H14N3O4P — CID 70331557

IUPACmethyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
SMILESCCN1C(=O)NC(C(=O)OC)N(PC)C1=O
InChIInChI=1S/C8H14N3O4P/c1-4-10-7(13)9-5(6(12)15-2)11(16-3)8(10)14/h5,16H,4H2,1-3H3,(H,9,13)
InChIKeyITUXLUSNIDLAJG-UHFFFAOYSA-N
MW247.19 g/mol
LogP0.18
Rot. Bonds3

About methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate

methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate (PubChem CID 70331557) has the molecular formula C8H14N3O4P and a molecular weight of 247.19 g/mol. Its IUPAC name is methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
PubChem CID70331557
Molecular FormulaC8H14N3O4P
Molecular Weight247.19 g/mol
Exact Mass247.07
IUPAC Namemethyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
SMILESCCN1C(=O)NC(C(=O)OC)N(PC)C1=O
InChIInChI=1S/C8H14N3O4P/c1-4-10-7(13)9-5(6(12)15-2)11(16-3)8(10)14/h5,16H,4H2,1-3H3,(H,9,13)
InChIKeyITUXLUSNIDLAJG-UHFFFAOYSA-N
XLogP0.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 15129117
Methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 22902685
5-Ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
CID 70331556
Methyl 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 70331559
Methyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 140973152
Ethyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 140973153
Methyl 2-[3-ethyl-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 176792924
Methyl 2-[3-(2-methoxy-2-oxoethyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 176792942
methyl (2S)-1-methyl-3-(methylcarbamoyl)-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 125509047
methyl (2R)-1-methyl-3-(methylcarbamoyl)-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 125509049
Methyl 1-methyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 129940072
Methyl 1-methyl-3-(methylcarbamoyl)-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 164187050

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate?
The IUPAC name of methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate (CID 70331557) is methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate is CCN1C(=O)NC(C(=O)OC)N(PC)C1=O.
What is the InChIKey of methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate?
The InChIKey is ITUXLUSNIDLAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O4P/c1-4-10-7(13)9-5(6(12)15-2)11(16-3)8(10)14/h5,16H,4H2,1-3H3,(H,9,13).
What are the key properties of methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate?
methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate has a molecular weight of 247.19 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate is sourced from PubChem (CID 70331557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).