N'-nitroethanimidamide

C2H5N3O2 — CID 90887679

About N'-nitroethanimidamide

N'-nitroethanimidamide (PubChem CID 90887679) has the molecular formula C2H5N3O2 and a molecular weight of 103.08 g/mol. Its IUPAC name is N'-nitroethanimidamide.

Molecular Properties

• Compound Name: N'-nitroethanimidamide
• PubChem CID: 90887679
• Molecular Formula: C2H5N3O2
• Molecular Weight: 103.08 g/mol
• Exact Mass: 103.04
• IUPAC Name: N'-nitroethanimidamide
• SMILES: C/C(N)=N/[N+](=O)[O-]
• InChI: InChI=1S/C2H5N3O2/c1-2(3)4-5(6)7/h1H3,(H2,3,4)
• InChIKey: XQKJJLYTBRSECD-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 81.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	103.08
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of N'-nitroethanimidamide?

The IUPAC name of N'-nitroethanimidamide (CID 90887679) is N'-nitroethanimidamide.

What is the SMILES notation for N'-nitroethanimidamide?

The canonical SMILES for N'-nitroethanimidamide is C/C(N)=N/[N+](=O)[O-].

What is the InChIKey of N'-nitroethanimidamide?

The InChIKey is XQKJJLYTBRSECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3O2/c1-2(3)4-5(6)7/h1H3,(H2,3,4).

What are the key properties of N'-nitroethanimidamide?

N'-nitroethanimidamide has a molecular weight of 103.08 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-nitroethanimidamide is sourced from PubChem (CID 90887679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).