3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione

C11H19N2O5P — CID 11778943

IUPAC3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCOP(=O)(CCN(C)c1c(N)c(=O)c1=O)OCC
InChIInChI=1S/C11H19N2O5P/c1-4-17-19(16,18-5-2)7-6-13(3)9-8(12)10(14)11(9)15/h4-7,12H2,1-3H3
InChIKeyGUYPJCGWRHPKJD-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.57
Rot. Bonds8

About 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 11778943) has the molecular formula C11H19N2O5P and a molecular weight of 290.26 g/mol. Its IUPAC name is 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID11778943
Molecular FormulaC11H19N2O5P
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCCOP(=O)(CCN(C)c1c(N)c(=O)c1=O)OCC
InChIInChI=1S/C11H19N2O5P/c1-4-17-19(16,18-5-2)7-6-13(3)9-8(12)10(14)11(9)15/h4-7,12H2,1-3H3
InChIKeyGUYPJCGWRHPKJD-UHFFFAOYSA-N
XLogP0.57
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 11778943) is 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione is CCOP(=O)(CCN(C)c1c(N)c(=O)c1=O)OCC.
What is the InChIKey of 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is GUYPJCGWRHPKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O5P/c1-4-17-19(16,18-5-2)7-6-13(3)9-8(12)10(14)11(9)15/h4-7,12H2,1-3H3.
What are the key properties of 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 290.26 g/mol, XLogP of 0.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-diethoxyphosphorylethyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11778943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).