8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one

C15H17N3O3 — CID 118275428

IUPAC8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one
SMILESO=C1CC2(C1)CC1CCC(C2)N1c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H17N3O3/c19-13-7-15(8-13)5-10-1-2-11(6-15)17(10)14-4-3-12(9-16-14)18(20)21/h3-4,9-11H,1-2,5-8H2
InChIKeyPPXFTZAZDQSGKL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds2

About 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one

8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one (PubChem CID 118275428) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one.

Molecular Properties

Compound Name8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one
PubChem CID118275428
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one
SMILESO=C1CC2(C1)CC1CCC(C2)N1c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H17N3O3/c19-13-7-15(8-13)5-10-1-2-11(6-15)17(10)14-4-3-12(9-16-14)18(20)21/h3-4,9-11H,1-2,5-8H2
InChIKeyPPXFTZAZDQSGKL-UHFFFAOYSA-N
XLogP2.47
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one?
The IUPAC name of 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one (CID 118275428) is 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one.
What is the SMILES notation for 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one?
The canonical SMILES for 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one is O=C1CC2(C1)CC1CCC(C2)N1c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one?
The InChIKey is PPXFTZAZDQSGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-13-7-15(8-13)5-10-1-2-11(6-15)17(10)14-4-3-12(9-16-14)18(20)21/h3-4,9-11H,1-2,5-8H2.
What are the key properties of 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one?
8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one has a molecular weight of 287.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-nitro-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,3'-cyclobutane]-1'-one is sourced from PubChem (CID 118275428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).