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

C8H14N6O4 — CID 118541159

IUPAC2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine
SMILESNC(N)=NCCCC1(NO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H14N6O4/c9-6(10)11-3-1-2-8(14-18)4(15)12-7(17)13-5(8)16/h14,18H,1-3H2,(H4,9,10,11)(H2,12,13,15,16,17)
InChIKeyKTUJIQZYYMSOBI-UHFFFAOYSA-N
MW258.24 g/mol
LogP-2.88
Rot. Bonds5

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

2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine (PubChem CID 118541159) has the molecular formula C8H14N6O4 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine
PubChem CID118541159
Molecular FormulaC8H14N6O4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Name2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine
SMILESNC(N)=NCCCC1(NO)C(=O)NC(=O)NC1=O
InChIInChI=1S/C8H14N6O4/c9-6(10)11-3-1-2-8(14-18)4(15)12-7(17)13-5(8)16/h14,18H,1-3H2,(H4,9,10,11)(H2,12,13,15,16,17)
InChIKeyKTUJIQZYYMSOBI-UHFFFAOYSA-N
XLogP-2.88
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.24
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine?
The IUPAC name of 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine (CID 118541159) is 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine is NC(N)=NCCCC1(NO)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine?
The InChIKey is KTUJIQZYYMSOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O4/c9-6(10)11-3-1-2-8(14-18)4(15)12-7(17)13-5(8)16/h14,18H,1-3H2,(H4,9,10,11)(H2,12,13,15,16,17).
What are the key properties of 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine?
2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine has a molecular weight of 258.24 g/mol, XLogP of -2.88, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(hydroxyamino)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]guanidine is sourced from PubChem (CID 118541159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).