1,2-dinitroazetidine;sulfuric acid

C3H7N3O8S — CID 126582238

IUPAC1,2-dinitroazetidine;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])C1CCN1[N+](=O)[O-]
InChIInChI=1S/C3H5N3O4.H2O4S/c7-5(8)3-1-2-4(3)6(9)10;1-5(2,3)4/h3H,1-2H2;(H2,1,2,3,4)
InChIKeyUXPDSYGRSNAAEG-UHFFFAOYSA-N
MW245.17 g/mol
LogP-1.17
Rot. Bonds2

About 1,2-dinitroazetidine;sulfuric acid

1,2-dinitroazetidine;sulfuric acid (PubChem CID 126582238) has the molecular formula C3H7N3O8S and a molecular weight of 245.17 g/mol. Its IUPAC name is 1,2-dinitroazetidine;sulfuric acid.

Molecular Properties

Compound Name1,2-dinitroazetidine;sulfuric acid
PubChem CID126582238
Molecular FormulaC3H7N3O8S
Molecular Weight245.17 g/mol
Exact Mass245.00
IUPAC Name1,2-dinitroazetidine;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])C1CCN1[N+](=O)[O-]
InChIInChI=1S/C3H5N3O4.H2O4S/c7-5(8)3-1-2-4(3)6(9)10;1-5(2,3)4/h3H,1-2H2;(H2,1,2,3,4)
InChIKeyUXPDSYGRSNAAEG-UHFFFAOYSA-N
XLogP-1.17
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dinitroazetidine;sulfuric acid?
The IUPAC name of 1,2-dinitroazetidine;sulfuric acid (CID 126582238) is 1,2-dinitroazetidine;sulfuric acid.
What is the SMILES notation for 1,2-dinitroazetidine;sulfuric acid?
The canonical SMILES for 1,2-dinitroazetidine;sulfuric acid is O=S(=O)(O)O.O=[N+]([O-])C1CCN1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitroazetidine;sulfuric acid?
The InChIKey is UXPDSYGRSNAAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O4.H2O4S/c7-5(8)3-1-2-4(3)6(9)10;1-5(2,3)4/h3H,1-2H2;(H2,1,2,3,4).
What are the key properties of 1,2-dinitroazetidine;sulfuric acid?
1,2-dinitroazetidine;sulfuric acid has a molecular weight of 245.17 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitroazetidine;sulfuric acid is sourced from PubChem (CID 126582238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).