1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine

C7H8ClN5O2 — CID 177457782

IUPAC1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
SMILESCN/C(=N\[N+](=O)[O-])Nc1ccc(Cl)nc1
InChIInChI=1S/C7H8ClN5O2/c1-9-7(12-13(14)15)11-5-2-3-6(8)10-4-5/h2-4H,1H3,(H2,9,11,12)
InChIKeyJSYPKTHAXVSCAB-UHFFFAOYSA-N
MW229.63 g/mol
LogP0.91
Rot. Bonds2

About 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine

1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine (PubChem CID 177457782) has the molecular formula C7H8ClN5O2 and a molecular weight of 229.63 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
PubChem CID177457782
Molecular FormulaC7H8ClN5O2
Molecular Weight229.63 g/mol
Exact Mass229.04
IUPAC Name1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
SMILESCN/C(=N\[N+](=O)[O-])Nc1ccc(Cl)nc1
InChIInChI=1S/C7H8ClN5O2/c1-9-7(12-13(14)15)11-5-2-3-6(8)10-4-5/h2-4H,1H3,(H2,9,11,12)
InChIKeyJSYPKTHAXVSCAB-UHFFFAOYSA-N
XLogP0.91
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine (CID 177457782) is 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine is CN/C(=N\[N+](=O)[O-])Nc1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine?
The InChIKey is JSYPKTHAXVSCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O2/c1-9-7(12-13(14)15)11-5-2-3-6(8)10-4-5/h2-4H,1H3,(H2,9,11,12).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine?
1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine has a molecular weight of 229.63 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine is sourced from PubChem (CID 177457782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).