carbamimidoyl-(4-fluorophenyl)azanium nitrate

C7H9FN4O3 — CID 69417138

IUPACcarbamimidoyl-(4-fluorophenyl)azanium nitrate
SMILESO=[N+]([O-])[O-].[H]/N=C(\N)[NH2+]c1ccc(F)cc1
InChIInChI=1S/C7H8FN3.NO3/c8-5-1-3-6(4-2-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);/q;-1/p+1
InChIKeyKNKNLOLPJKDFKL-UHFFFAOYSA-O
MW216.17 g/mol
LogP-0.33
Rot. Bonds1

About carbamimidoyl-(4-fluorophenyl)azanium nitrate

carbamimidoyl-(4-fluorophenyl)azanium nitrate (PubChem CID 69417138) has the molecular formula C7H9FN4O3 and a molecular weight of 216.17 g/mol. Its IUPAC name is carbamimidoyl-(4-fluorophenyl)azanium nitrate.

Molecular Properties

Compound Namecarbamimidoyl-(4-fluorophenyl)azanium nitrate
PubChem CID69417138
Molecular FormulaC7H9FN4O3
Molecular Weight216.17 g/mol
Exact Mass216.07
IUPAC Namecarbamimidoyl-(4-fluorophenyl)azanium nitrate
SMILESO=[N+]([O-])[O-].[H]/N=C(\N)[NH2+]c1ccc(F)cc1
InChIInChI=1S/C7H8FN3.NO3/c8-5-1-3-6(4-2-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);/q;-1/p+1
InChIKeyKNKNLOLPJKDFKL-UHFFFAOYSA-O
XLogP-0.33
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 carbamimidoyl-(4-fluorophenyl)azanium nitrate?
The IUPAC name of carbamimidoyl-(4-fluorophenyl)azanium nitrate (CID 69417138) is carbamimidoyl-(4-fluorophenyl)azanium nitrate.
What is the SMILES notation for carbamimidoyl-(4-fluorophenyl)azanium nitrate?
The canonical SMILES for carbamimidoyl-(4-fluorophenyl)azanium nitrate is O=[N+]([O-])[O-].[H]/N=C(\N)[NH2+]c1ccc(F)cc1.
What is the InChIKey of carbamimidoyl-(4-fluorophenyl)azanium nitrate?
The InChIKey is KNKNLOLPJKDFKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8FN3.NO3/c8-5-1-3-6(4-2-5)11-7(9)10;2-1(3)4/h1-4H,(H4,9,10,11);/q;-1/p+1.
What are the key properties of carbamimidoyl-(4-fluorophenyl)azanium nitrate?
carbamimidoyl-(4-fluorophenyl)azanium nitrate has a molecular weight of 216.17 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl-(4-fluorophenyl)azanium nitrate is sourced from PubChem (CID 69417138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).