[[(E)-N'-nitrocarbamimidoyl]amino]urea

C2H6N6O3 — CID 139046342

IUPAC[[(E)-N'-nitrocarbamimidoyl]amino]urea
SMILESNC(=O)NN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C2H6N6O3/c3-1(7-8(10)11)5-6-2(4)9/h(H3,3,5,7)(H3,4,6,9)
InChIKeyUPSQGQONXHUTEE-UHFFFAOYSA-N
MW162.11 g/mol
LogP-2.33
Rot. Bonds1

About [[(E)-N'-nitrocarbamimidoyl]amino]urea

[[(E)-N'-nitrocarbamimidoyl]amino]urea (PubChem CID 139046342) has the molecular formula C2H6N6O3 and a molecular weight of 162.11 g/mol. Its IUPAC name is [[(E)-N'-nitrocarbamimidoyl]amino]urea.

Molecular Properties

Compound Name[[(E)-N'-nitrocarbamimidoyl]amino]urea
PubChem CID139046342
Molecular FormulaC2H6N6O3
Molecular Weight162.11 g/mol
Exact Mass162.05
IUPAC Name[[(E)-N'-nitrocarbamimidoyl]amino]urea
SMILESNC(=O)NN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C2H6N6O3/c3-1(7-8(10)11)5-6-2(4)9/h(H3,3,5,7)(H3,4,6,9)
InChIKeyUPSQGQONXHUTEE-UHFFFAOYSA-N
XLogP-2.33
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 [[(E)-N'-nitrocarbamimidoyl]amino]urea?
The IUPAC name of [[(E)-N'-nitrocarbamimidoyl]amino]urea (CID 139046342) is [[(E)-N'-nitrocarbamimidoyl]amino]urea.
What is the SMILES notation for [[(E)-N'-nitrocarbamimidoyl]amino]urea?
The canonical SMILES for [[(E)-N'-nitrocarbamimidoyl]amino]urea is NC(=O)NN/C(N)=N/[N+](=O)[O-].
What is the InChIKey of [[(E)-N'-nitrocarbamimidoyl]amino]urea?
The InChIKey is UPSQGQONXHUTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N6O3/c3-1(7-8(10)11)5-6-2(4)9/h(H3,3,5,7)(H3,4,6,9).
What are the key properties of [[(E)-N'-nitrocarbamimidoyl]amino]urea?
[[(E)-N'-nitrocarbamimidoyl]amino]urea has a molecular weight of 162.11 g/mol, XLogP of -2.33, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-N'-nitrocarbamimidoyl]amino]urea is sourced from PubChem (CID 139046342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).