1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine

C8H13N7O2 — CID 20571819

IUPAC1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine
SMILESN/C(=N\CCNCc1cccnn1)N[N+](=O)[O-]
InChIInChI=1S/C8H13N7O2/c9-8(14-15(16)17)11-5-4-10-6-7-2-1-3-12-13-7/h1-3,10H,4-6H2,(H3,9,11,14)
InChIKeyMVCIXWYKXSYSNJ-UHFFFAOYSA-N
MW239.24 g/mol
LogP-1.34
Rot. Bonds6

About 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine

1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine (PubChem CID 20571819) has the molecular formula C8H13N7O2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine.

Molecular Properties

Compound Name1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine
PubChem CID20571819
Molecular FormulaC8H13N7O2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine
SMILESN/C(=N\CCNCc1cccnn1)N[N+](=O)[O-]
InChIInChI=1S/C8H13N7O2/c9-8(14-15(16)17)11-5-4-10-6-7-2-1-3-12-13-7/h1-3,10H,4-6H2,(H3,9,11,14)
InChIKeyMVCIXWYKXSYSNJ-UHFFFAOYSA-N
XLogP-1.34
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine?
The IUPAC name of 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine (CID 20571819) is 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine.
What is the SMILES notation for 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine?
The canonical SMILES for 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine is N/C(=N\CCNCc1cccnn1)N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine?
The InChIKey is MVCIXWYKXSYSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7O2/c9-8(14-15(16)17)11-5-4-10-6-7-2-1-3-12-13-7/h1-3,10H,4-6H2,(H3,9,11,14).
What are the key properties of 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine?
1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine has a molecular weight of 239.24 g/mol, XLogP of -1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[2-(pyridazin-3-ylmethylamino)ethyl]guanidine is sourced from PubChem (CID 20571819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).