1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate

C6H8N6O5 — CID 161336391

IUPAC1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate
SMILESN/C(=N\c1ccc[nH+]c1)N[N+](=O)[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H7N5O2.NO3/c7-6(10-11(12)13)9-5-2-1-3-8-4-5;2-1(3)4/h1-4H,(H3,7,9,10);/q;-1/p+1
InChIKeyVMBZZDYEVWDLOU-UHFFFAOYSA-O
MW244.17 g/mol
LogP-1.01
Rot. Bonds2

About 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate

1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate (PubChem CID 161336391) has the molecular formula C6H8N6O5 and a molecular weight of 244.17 g/mol. Its IUPAC name is 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate.

Molecular Properties

Compound Name1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate
PubChem CID161336391
Molecular FormulaC6H8N6O5
Molecular Weight244.17 g/mol
Exact Mass244.06
IUPAC Name1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate
SMILESN/C(=N\c1ccc[nH+]c1)N[N+](=O)[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H7N5O2.NO3/c7-6(10-11(12)13)9-5-2-1-3-8-4-5;2-1(3)4/h1-4H,(H3,7,9,10);/q;-1/p+1
InChIKeyVMBZZDYEVWDLOU-UHFFFAOYSA-O
XLogP-1.01
TPSA173.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate?
The IUPAC name of 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate (CID 161336391) is 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate.
What is the SMILES notation for 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate?
The canonical SMILES for 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate is N/C(=N\c1ccc[nH+]c1)N[N+](=O)[O-].O=[N+]([O-])[O-].
What is the InChIKey of 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate?
The InChIKey is VMBZZDYEVWDLOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7N5O2.NO3/c7-6(10-11(12)13)9-5-2-1-3-8-4-5;2-1(3)4/h1-4H,(H3,7,9,10);/q;-1/p+1.
What are the key properties of 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate?
1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate has a molecular weight of 244.17 g/mol, XLogP of -1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-pyridin-1-ium-3-ylguanidine nitrate is sourced from PubChem (CID 161336391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).