1-tert-butyl-3,3-dinitroazetidine;hydrobromide

C7H14BrN3O4 — CID 86258297

IUPAC1-tert-butyl-3,3-dinitroazetidine;hydrobromide
SMILESBr.CC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H13N3O4.BrH/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14;/h4-5H2,1-3H3;1H
InChIKeyBEBKMQGESLEQDV-UHFFFAOYSA-N
MW284.11 g/mol
LogP0.93
Rot. Bonds2

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

1-tert-butyl-3,3-dinitroazetidine;hydrobromide (PubChem CID 86258297) has the molecular formula C7H14BrN3O4 and a molecular weight of 284.11 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dinitroazetidine;hydrobromide.

Molecular Properties

Compound Name1-tert-butyl-3,3-dinitroazetidine;hydrobromide
PubChem CID86258297
Molecular FormulaC7H14BrN3O4
Molecular Weight284.11 g/mol
Exact Mass283.02
IUPAC Name1-tert-butyl-3,3-dinitroazetidine;hydrobromide
SMILESBr.CC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H13N3O4.BrH/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14;/h4-5H2,1-3H3;1H
InChIKeyBEBKMQGESLEQDV-UHFFFAOYSA-N
XLogP0.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 50.93
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;hydrobromide?
The IUPAC name of 1-tert-butyl-3,3-dinitroazetidine;hydrobromide (CID 86258297) is 1-tert-butyl-3,3-dinitroazetidine;hydrobromide.
What is the SMILES notation for 1-tert-butyl-3,3-dinitroazetidine;hydrobromide?
The canonical SMILES for 1-tert-butyl-3,3-dinitroazetidine;hydrobromide is Br.CC(C)(C)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1-tert-butyl-3,3-dinitroazetidine;hydrobromide?
The InChIKey is BEBKMQGESLEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4.BrH/c1-6(2,3)8-4-7(5-8,9(11)12)10(13)14;/h4-5H2,1-3H3;1H.
What are the key properties of 1-tert-butyl-3,3-dinitroazetidine;hydrobromide?
1-tert-butyl-3,3-dinitroazetidine;hydrobromide has a molecular weight of 284.11 g/mol, XLogP of 0.93, 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;hydrobromide is sourced from PubChem (CID 86258297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).