1-tert-butyl-3,3-dinitroazetidine

C7H13N3O4 — CID 10954639

IUPAC1-tert-butyl-3,3-dinitroazetidine
SMILESCC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H13N3O4/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14/h4-5H2,1-3H3
InChIKeyYNVDAIOEJHCEQA-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.35
Rot. Bonds2

About 1-tert-butyl-3,3-dinitroazetidine

1-tert-butyl-3,3-dinitroazetidine (PubChem CID 10954639) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dinitroazetidine.

Molecular Properties

Compound Name1-tert-butyl-3,3-dinitroazetidine
PubChem CID10954639
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name1-tert-butyl-3,3-dinitroazetidine
SMILESCC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H13N3O4/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14/h4-5H2,1-3H3
InChIKeyYNVDAIOEJHCEQA-UHFFFAOYSA-N
XLogP0.35
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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?
The IUPAC name of 1-tert-butyl-3,3-dinitroazetidine (CID 10954639) is 1-tert-butyl-3,3-dinitroazetidine.
What is the SMILES notation for 1-tert-butyl-3,3-dinitroazetidine?
The canonical SMILES for 1-tert-butyl-3,3-dinitroazetidine is CC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1-tert-butyl-3,3-dinitroazetidine?
The InChIKey is YNVDAIOEJHCEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14/h4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3-dinitroazetidine?
1-tert-butyl-3,3-dinitroazetidine has a molecular weight of 203.20 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dinitroazetidine is sourced from PubChem (CID 10954639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).