5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid

C7H12N3O4P — CID 70331556

IUPAC5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
SMILESCCN1C(=O)NC(C(=O)O)N(PC)C1=O
InChIInChI=1S/C7H12N3O4P/c1-3-9-6(13)8-4(5(11)12)10(15-2)7(9)14/h4,15H,3H2,1-2H3,(H,8,13)(H,11,12)
InChIKeyIDGZOUHSGUJHDP-UHFFFAOYSA-N
MW233.16 g/mol
LogP0.09
Rot. Bonds3

About 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid

5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid (PubChem CID 70331556) has the molecular formula C7H12N3O4P and a molecular weight of 233.16 g/mol. Its IUPAC name is 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
PubChem CID70331556
Molecular FormulaC7H12N3O4P
Molecular Weight233.16 g/mol
Exact Mass233.06
IUPAC Name5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
SMILESCCN1C(=O)NC(C(=O)O)N(PC)C1=O
InChIInChI=1S/C7H12N3O4P/c1-3-9-6(13)8-4(5(11)12)10(15-2)7(9)14/h4,15H,3H2,1-2H3,(H,8,13)(H,11,12)
InChIKeyIDGZOUHSGUJHDP-UHFFFAOYSA-N
XLogP0.09
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
The IUPAC name of 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid (CID 70331556) is 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
The canonical SMILES for 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid is CCN1C(=O)NC(C(=O)O)N(PC)C1=O.
What is the InChIKey of 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
The InChIKey is IDGZOUHSGUJHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O4P/c1-3-9-6(13)8-4(5(11)12)10(15-2)7(9)14/h4,15H,3H2,1-2H3,(H,8,13)(H,11,12).
What are the key properties of 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid?
5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid has a molecular weight of 233.16 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methylphosphanyl-4,6-dioxo-1,3,5-triazinane-2-carboxylic acid is sourced from PubChem (CID 70331556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).