[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate

C14H16N2O5 — CID 66652626

IUPAC[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
SMILESCC(=O)OC1CC(c2ccncc2[N+](=O)[O-])OC2(CC2)C1
InChIInChI=1S/C14H16N2O5/c1-9(17)20-10-6-13(21-14(7-10)3-4-14)11-2-5-15-8-12(11)16(18)19/h2,5,8,10,13H,3-4,6-7H2,1H3
InChIKeyLUKNADIEOAJXQE-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.31
Rot. Bonds3

About [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate

[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate (PubChem CID 66652626) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate.

Molecular Properties

Compound Name[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
PubChem CID66652626
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
SMILESCC(=O)OC1CC(c2ccncc2[N+](=O)[O-])OC2(CC2)C1
InChIInChI=1S/C14H16N2O5/c1-9(17)20-10-6-13(21-14(7-10)3-4-14)11-2-5-15-8-12(11)16(18)19/h2,5,8,10,13H,3-4,6-7H2,1H3
InChIKeyLUKNADIEOAJXQE-UHFFFAOYSA-N
XLogP2.31
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.31
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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Related Compounds

[(5R,7R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate
CID 86682539
[3-ethyl-3-hydroxy-2-methyl-6-(3-nitro-4-pyridinyl)oxan-4-yl] acetate
CID 66652442
CID 163725713
CID 163725713
6-(3-nitro-4-pyridinyl)oxane-3,4-diol
CID 123522109
2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-ol
CID 77241027
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] acetate
CID 90236226
triethyl-[[(5R)-8-methyl-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]oct-7-en-7-yl]oxy]silane
CID 66652518
8-[(dimethylamino)methyl]-5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-one
CID 66652576
(2R,3R,6R)-2,3-dimethyl-6-(3-nitro-4-pyridinyl)oxan-4-one
CID 67208262
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320
4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-methyl-6-(3-nitro-4-pyridinyl)oxan-3-ol
CID 131740657
4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
CID 87745498

Frequently Asked Questions

What is the IUPAC name of [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
The IUPAC name of [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate (CID 66652626) is [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate.
What is the SMILES notation for [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
The canonical SMILES for [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate is CC(=O)OC1CC(c2ccncc2[N+](=O)[O-])OC2(CC2)C1.
What is the InChIKey of [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
The InChIKey is LUKNADIEOAJXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(17)20-10-6-13(21-14(7-10)3-4-14)11-2-5-15-8-12(11)16(18)19/h2,5,8,10,13H,3-4,6-7H2,1H3.
What are the key properties of [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate?
[5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate has a molecular weight of 292.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-nitro-4-pyridinyl)-4-oxaspiro[2.5]octan-7-yl] acetate is sourced from PubChem (CID 66652626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).