3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid

C7H9N3O6 — CID 118541146

IUPAC3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid
SMILESO=C(O)CCC1(NO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H9N3O6/c11-3(12)1-2-7(10-16)4(13)8-6(15)9-5(7)14/h10,16H,1-2H2,(H,11,12)(H2,8,9,13,14,15)
InChIKeyVFBAQDWUNZJRCM-UHFFFAOYSA-N
MW231.16 g/mol
LogP-2.07
Rot. Bonds4

About 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid

3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid (PubChem CID 118541146) has the molecular formula C7H9N3O6 and a molecular weight of 231.16 g/mol. Its IUPAC name is 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid
PubChem CID118541146
Molecular FormulaC7H9N3O6
Molecular Weight231.16 g/mol
Exact Mass231.05
IUPAC Name3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid
SMILESO=C(O)CCC1(NO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H9N3O6/c11-3(12)1-2-7(10-16)4(13)8-6(15)9-5(7)14/h10,16H,1-2H2,(H,11,12)(H2,8,9,13,14,15)
InChIKeyVFBAQDWUNZJRCM-UHFFFAOYSA-N
XLogP-2.07
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxyamino)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
CID 118541147
3-(2,5-dioxo-4-pyrimidin-2-ylimidazolidin-4-yl)propanoic acid
CID 121449056
(E)-5-oxo-5-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)pent-3-enoic acid
CID 18408274
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
dodecanoic acid;imidazolidine-2,4-dione
CID 174508085
imidazolidin-2-one;pentanedioic acid
CID 139045417
3-(4-methyl-2,5-dioxoimidazolidin-4-yl)propanehydrazide
CID 175078426
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid?
The IUPAC name of 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid (CID 118541146) is 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid.
What is the SMILES notation for 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid?
The canonical SMILES for 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid is O=C(O)CCC1(NO)C(=O)NC(=O)NC1=O.
What is the InChIKey of 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid?
The InChIKey is VFBAQDWUNZJRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O6/c11-3(12)1-2-7(10-16)4(13)8-6(15)9-5(7)14/h10,16H,1-2H2,(H,11,12)(H2,8,9,13,14,15).
What are the key properties of 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid?
3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid has a molecular weight of 231.16 g/mol, XLogP of -2.07, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propanoic acid is sourced from PubChem (CID 118541146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).