8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane

C12H14BrN3O4 — CID 79699313

IUPAC8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cnc(N2CCC3(CC2)OCCO3)c(Br)c1
InChIInChI=1S/C12H14BrN3O4/c13-10-7-9(16(17)18)8-14-11(10)15-3-1-12(2-4-15)19-5-6-20-12/h7-8H,1-6H2
InChIKeyKPLKJEGWPGXFEA-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.10
Rot. Bonds2

About 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane

8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 79699313) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID79699313
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cnc(N2CCC3(CC2)OCCO3)c(Br)c1
InChIInChI=1S/C12H14BrN3O4/c13-10-7-9(16(17)18)8-14-11(10)15-3-1-12(2-4-15)19-5-6-20-12/h7-8H,1-6H2
InChIKeyKPLKJEGWPGXFEA-UHFFFAOYSA-N
XLogP2.10
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 79699313) is 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1cnc(N2CCC3(CC2)OCCO3)c(Br)c1.
What is the InChIKey of 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is KPLKJEGWPGXFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-10-7-9(16(17)18)8-14-11(10)15-3-1-12(2-4-15)19-5-6-20-12/h7-8H,1-6H2.
What are the key properties of 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane?
8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 344.17 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-nitro-2-pyridinyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 79699313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).