8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane

C15H20N2O4 — CID 75522955

IUPAC8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
SMILESCCOc1cccc(N2CCOC3(CCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-20-13-6-3-5-12(14(13)17(18)19)16-9-10-21-15(11-16)7-4-8-15/h3,5-6H,2,4,7-11H2,1H3
InChIKeyZMBCVIDIGGFLDF-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.75
Rot. Bonds4

About 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane

8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane (PubChem CID 75522955) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
PubChem CID75522955
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
SMILESCCOc1cccc(N2CCOC3(CCC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-2-20-13-6-3-5-12(14(13)17(18)19)16-9-10-21-15(11-16)7-4-8-15/h3,5-6H,2,4,7-11H2,1H3
InChIKeyZMBCVIDIGGFLDF-UHFFFAOYSA-N
XLogP2.75
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.75
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-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane (CID 75522955) is 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane is CCOc1cccc(N2CCOC3(CCC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane?
The InChIKey is ZMBCVIDIGGFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-20-13-6-3-5-12(14(13)17(18)19)16-9-10-21-15(11-16)7-4-8-15/h3,5-6H,2,4,7-11H2,1H3.
What are the key properties of 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane?
8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane has a molecular weight of 292.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 75522955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).