3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine

C6H8N8O9 — CID 102100574

IUPAC3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine
SMILESO=[N+]([O-])C(CNc1nonc1NCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H8N8O9/c15-11(16)3(12(17)18)1-7-5-6(10-23-9-5)8-2-4(13(19)20)14(21)22/h3-4H,1-2H2,(H,7,9)(H,8,10)
InChIKeyXTWJNSKRXKKVCA-UHFFFAOYSA-N
MW336.18 g/mol
LogP-1.35
Rot. Bonds10

About 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine

3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine (PubChem CID 102100574) has the molecular formula C6H8N8O9 and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine
PubChem CID102100574
Molecular FormulaC6H8N8O9
Molecular Weight336.18 g/mol
Exact Mass336.04
IUPAC Name3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine
SMILESO=[N+]([O-])C(CNc1nonc1NCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H8N8O9/c15-11(16)3(12(17)18)1-7-5-6(10-23-9-5)8-2-4(13(19)20)14(21)22/h3-4H,1-2H2,(H,7,9)(H,8,10)
InChIKeyXTWJNSKRXKKVCA-UHFFFAOYSA-N
XLogP-1.35
TPSA235.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.18
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium
CID 100626261
N-(4-nitro-1,2,5-oxadiazol-3-yl)acetamide
CID 4095460
6-ethoxy-2-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82454822
3-amino-1-iodo-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-one
CID 90795429
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2,2,2-trinitroethyl)-1,2,5-oxadiazol-3-amine
CID 139177654
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
ethane;N'-hydroxy-4-[[(2S)-2-sulfinamoyloxypropyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 142298399
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-methoxy-2-methyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 82454687
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
dipotassium;3-(dinitromethyl)-4-[[4-[[4-(dinitromethyl)-1,2,5-oxadiazol-3-yl]oxy]-1,2,5-oxadiazol-3-yl]oxy]-1,2,5-oxadiazole;hydride
CID 174894672
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine?
The IUPAC name of 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine (CID 102100574) is 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine.
What is the SMILES notation for 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine?
The canonical SMILES for 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine is O=[N+]([O-])C(CNc1nonc1NCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine?
The InChIKey is XTWJNSKRXKKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N8O9/c15-11(16)3(12(17)18)1-7-5-6(10-23-9-5)8-2-4(13(19)20)14(21)22/h3-4H,1-2H2,(H,7,9)(H,8,10).
What are the key properties of 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine?
3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine has a molecular weight of 336.18 g/mol, XLogP of -1.35, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(2,2-dinitroethyl)-1,2,5-oxadiazole-3,4-diamine is sourced from PubChem (CID 102100574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).