1-tert-butyl-3,3-dinitroazetidine;nitric acid

C7H14N4O7 — CID 71348782

IUPAC1-tert-butyl-3,3-dinitroazetidine;nitric acid
SMILESCC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.O=[N+]([O-])O
InChIInChI=1S/C7H13N3O4.HNO3/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14;2-1(3)4/h4-5H2,1-3H3;(H,2,3,4)
InChIKeyQXRAWTPBRGLZQJ-UHFFFAOYSA-N
MW266.21 g/mol
LogP0.00
Rot. Bonds2

About 1-tert-butyl-3,3-dinitroazetidine;nitric acid

1-tert-butyl-3,3-dinitroazetidine;nitric acid (PubChem CID 71348782) has the molecular formula C7H14N4O7 and a molecular weight of 266.21 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dinitroazetidine;nitric acid.

Molecular Properties

Compound Name1-tert-butyl-3,3-dinitroazetidine;nitric acid
PubChem CID71348782
Molecular FormulaC7H14N4O7
Molecular Weight266.21 g/mol
Exact Mass266.09
IUPAC Name1-tert-butyl-3,3-dinitroazetidine;nitric acid
SMILESCC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.O=[N+]([O-])O
InChIInChI=1S/C7H13N3O4.HNO3/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14;2-1(3)4/h4-5H2,1-3H3;(H,2,3,4)
InChIKeyQXRAWTPBRGLZQJ-UHFFFAOYSA-N
XLogP0.00
TPSA152.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-dinitroazetidine;nitric acid?
The IUPAC name of 1-tert-butyl-3,3-dinitroazetidine;nitric acid (CID 71348782) is 1-tert-butyl-3,3-dinitroazetidine;nitric acid.
What is the SMILES notation for 1-tert-butyl-3,3-dinitroazetidine;nitric acid?
The canonical SMILES for 1-tert-butyl-3,3-dinitroazetidine;nitric acid is CC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.O=[N+]([O-])O.
What is the InChIKey of 1-tert-butyl-3,3-dinitroazetidine;nitric acid?
The InChIKey is QXRAWTPBRGLZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4.HNO3/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14;2-1(3)4/h4-5H2,1-3H3;(H,2,3,4).
What are the key properties of 1-tert-butyl-3,3-dinitroazetidine;nitric acid?
1-tert-butyl-3,3-dinitroazetidine;nitric acid has a molecular weight of 266.21 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dinitroazetidine;nitric acid is sourced from PubChem (CID 71348782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).