2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane

C13H16N2O3 — CID 118979580

IUPAC2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
SMILESO=[N+]([O-])c1ccc(N2CC3(CCOCC3)C2)cc1
InChIInChI=1S/C13H16N2O3/c16-15(17)12-3-1-11(2-4-12)14-9-13(10-14)5-7-18-8-6-13/h1-4H,5-10H2
InChIKeyQFOSCOPZBRYWLR-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.21
Rot. Bonds2

About 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane

2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane (PubChem CID 118979580) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
PubChem CID118979580
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
SMILESO=[N+]([O-])c1ccc(N2CC3(CCOCC3)C2)cc1
InChIInChI=1S/C13H16N2O3/c16-15(17)12-3-1-11(2-4-12)14-9-13(10-14)5-7-18-8-6-13/h1-4H,5-10H2
InChIKeyQFOSCOPZBRYWLR-UHFFFAOYSA-N
XLogP2.21
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane (CID 118979580) is 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane is O=[N+]([O-])c1ccc(N2CC3(CCOCC3)C2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane?
The InChIKey is QFOSCOPZBRYWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-15(17)12-3-1-11(2-4-12)14-9-13(10-14)5-7-18-8-6-13/h1-4H,5-10H2.
What are the key properties of 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane?
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane has a molecular weight of 248.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 118979580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).