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

C6H9N7O3 — CID 135479862

IUPAC1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine
SMILESC/C(=N\N/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)/b8-3+
InChIKeyKHHQPUSZIPGCAA-FPYGCLRLSA-N
MW227.18 g/mol
LogP-0.80
Rot. Bonds3

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

1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine (PubChem CID 135479862) has the molecular formula C6H9N7O3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine
PubChem CID135479862
Molecular FormulaC6H9N7O3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine
SMILESC/C(=N\N/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)/b8-3+
InChIKeyKHHQPUSZIPGCAA-FPYGCLRLSA-N
XLogP-0.80
TPSA144.83 Ų
H-Bond Donors2
H-Bond Acceptors6
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 ≤ 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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Related Compounds

2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-1-nitroguanidine
CID 4639026
2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethenylamino]-1-nitroguanidine
CID 4301036
[1-(3-methylpyrazin-2-yl)ethylideneamino]urea
CID 102670841
methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
CID 172944229
N'-nitroethanimidamide
CID 90887679
4-methyl-N-[(4-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 840676
N-[1-(1H-indol-3-yl)ethylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 136914383
2-[1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135498282
6-N-(4-fluorophenyl)-5-N-[(Z)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6026197
4-methyl-N-(2-methylprop-2-enyl)-1,2,5-oxadiazole-3-carboxamide
CID 130992052
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 840681
N-(4-nitro-1,2,5-oxadiazol-3-yl)acetamide
CID 4095460

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine (CID 135479862) is 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine is C/C(=N\N/C(N)=N\[N+](=O)[O-])c1nonc1C.
What is the InChIKey of 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine?
The InChIKey is KHHQPUSZIPGCAA-FPYGCLRLSA-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)/b8-3+.
What are the key properties of 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine?
1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine has a molecular weight of 227.18 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135479862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).