5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione

C9H15N3O4 — CID 118541143

IUPAC5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione
SMILESCC(CCC1C(=O)NC(=O)NC1=O)CNO
InChIInChI=1S/C9H15N3O4/c1-5(4-10-16)2-3-6-7(13)11-9(15)12-8(6)14/h5-6,10,16H,2-4H2,1H3,(H2,11,12,13,14,15)
InChIKeyVEGHZRDRUXBZLM-UHFFFAOYSA-N
MW229.24 g/mol
LogP-0.64
Rot. Bonds5

About 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione

5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione (PubChem CID 118541143) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione
PubChem CID118541143
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione
SMILESCC(CCC1C(=O)NC(=O)NC1=O)CNO
InChIInChI=1S/C9H15N3O4/c1-5(4-10-16)2-3-6-7(13)11-9(15)12-8(6)14/h5-6,10,16H,2-4H2,1H3,(H2,11,12,13,14,15)
InChIKeyVEGHZRDRUXBZLM-UHFFFAOYSA-N
XLogP-0.64
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

sodium;hydride;5-(3-methylhexyl)-1,3-diazinane-2,4,6-trione
CID 175394828
CID 164960414
CID 164960414
5-(2-aminoethyl)-1,3-diazinane-2,4,6-trione
CID 82647071
methyl 2-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
CID 70588609
CID 66970234
CID 66970234
2-ethyl-6-(2,4,6-trioxo-1,3-diazinan-5-yl)hexanoic acid
CID 67798091
5-(hydroxymethyl)-1,3-diazinane-2,4,6-trione
CID 141227238
5-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 5141165
ethane;5-ethyl-1,3-diazinane-2,4,6-trione
CID 142836832
sodium;5-(2-ethoxyethyl)-1,3-diazinane-2,4,6-trione;hydride
CID 173201360
ethyl (2S)-2-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
CID 86699673
N-(2-methyloctyl)hydroxylamine
CID 174230659

Frequently Asked Questions

What is the IUPAC name of 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione (CID 118541143) is 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione is CC(CCC1C(=O)NC(=O)NC1=O)CNO.
What is the InChIKey of 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is VEGHZRDRUXBZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-5(4-10-16)2-3-6-7(13)11-9(15)12-8(6)14/h5-6,10,16H,2-4H2,1H3,(H2,11,12,13,14,15).
What are the key properties of 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione?
5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 229.24 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(hydroxyamino)-3-methylbutyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 118541143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).