2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine

C6H9N7O3 — CID 4639026

IUPAC2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine
SMILESCC(=NN=C(N)N[N+](=O)[O-])c1nonc1C
InChIInChI=1S/C6H9N7O3/c1-3(5-4(2)11-16-12-5)8-9-6(7)10-13(14)15/h1-2H3,(H3,7,9,10)
InChIKeyKHHQPUSZIPGCAA-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.80
Rot. Bonds3

About 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine

2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine (PubChem CID 4639026) has the molecular formula C6H9N7O3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine.

Molecular Properties

Compound Name2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine
PubChem CID4639026
Molecular FormulaC6H9N7O3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine
SMILESCC(=NN=C(N)N[N+](=O)[O-])c1nonc1C
InChIInChI=1S/C6H9N7O3/c1-3(5-4(2)11-16-12-5)8-9-6(7)10-13(14)15/h1-2H3,(H3,7,9,10)
InChIKeyKHHQPUSZIPGCAA-UHFFFAOYSA-N
XLogP-0.80
TPSA144.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine?
The IUPAC name of 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine (CID 4639026) is 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine.
What is the SMILES notation for 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine?
The canonical SMILES for 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine is CC(=NN=C(N)N[N+](=O)[O-])c1nonc1C.
What is the InChIKey of 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine?
The InChIKey is KHHQPUSZIPGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N7O3/c1-3(5-4(2)11-16-12-5)8-9-6(7)10-13(14)15/h1-2H3,(H3,7,9,10).
What are the key properties of 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine?
2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine has a molecular weight of 227.18 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine is sourced from PubChem (CID 4639026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).