1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide

C5H6N8O9 — CID 173345674

IUPAC1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide
SMILESO=[N+]([O-])C1CCN1[N+](=O)[O-].O=[N+]([O-])Nc1nonc1[N+](=O)[O-]
InChIInChI=1S/C3H5N3O4.C2HN5O5/c7-5(8)3-1-2-4(3)6(9)10;8-6(9)2-1(3-7(10)11)4-12-5-2/h3H,1-2H2;(H,3,4)
InChIKeyZPYXYMXZZBSDNG-UHFFFAOYSA-N
MW322.15 g/mol
LogP-0.93
Rot. Bonds5

About 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide

1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide (PubChem CID 173345674) has the molecular formula C5H6N8O9 and a molecular weight of 322.15 g/mol. Its IUPAC name is 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide.

Molecular Properties

Compound Name1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide
PubChem CID173345674
Molecular FormulaC5H6N8O9
Molecular Weight322.15 g/mol
Exact Mass322.03
IUPAC Name1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide
SMILESO=[N+]([O-])C1CCN1[N+](=O)[O-].O=[N+]([O-])Nc1nonc1[N+](=O)[O-]
InChIInChI=1S/C3H5N3O4.C2HN5O5/c7-5(8)3-1-2-4(3)6(9)10;8-6(9)2-1(3-7(10)11)4-12-5-2/h3H,1-2H2;(H,3,4)
InChIKeyZPYXYMXZZBSDNG-UHFFFAOYSA-N
XLogP-0.93
TPSA226.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.15
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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

1,2-dinitroazetidine;sulfuric acid
CID 126582238
N-(4-nitro-1,2,5-oxadiazol-3-yl)acetamide
CID 4095460
3-nitro-4-[(4-nitro-1,2,5-oxadiazol-3-yl)oxymethyl]-1,2,5-oxadiazole
CID 542701
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-1-methylpyrrolidin-2-one
CID 106258269
(5R,6R)-4,7-dinitro-5,6-dihydro-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diol
CID 41010642
4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592
N-(3-methyl-5-nitroimidazol-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 18095502
1,4-dimethyl-5-nitro-3,4-dihydro-2H-pyridin-6-amine
CID 141304389
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)cyclohexane-1,4-diamine
CID 103554754
3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
CID 43421926
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide?
The IUPAC name of 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide (CID 173345674) is 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide.
What is the SMILES notation for 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide?
The canonical SMILES for 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide is O=[N+]([O-])C1CCN1[N+](=O)[O-].O=[N+]([O-])Nc1nonc1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide?
The InChIKey is ZPYXYMXZZBSDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O4.C2HN5O5/c7-5(8)3-1-2-4(3)6(9)10;8-6(9)2-1(3-7(10)11)4-12-5-2/h3H,1-2H2;(H,3,4).
What are the key properties of 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide?
1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide has a molecular weight of 322.15 g/mol, XLogP of -0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitroazetidine;N-(4-nitro-1,2,5-oxadiazol-3-yl)nitramide is sourced from PubChem (CID 173345674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).