3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

C13H16N2O4 — CID 175793938

IUPAC3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1C1COC2(CCNCC2)O1
InChIInChI=1S/C13H16N2O4/c16-15(17)11-4-2-1-3-10(11)12-9-18-13(19-12)5-7-14-8-6-13/h1-4,12,14H,5-9H2
InChIKeyJIZJAEUQMLIYQJ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.76
Rot. Bonds2

About 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane

3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 175793938) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID175793938
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1ccccc1C1COC2(CCNCC2)O1
InChIInChI=1S/C13H16N2O4/c16-15(17)11-4-2-1-3-10(11)12-9-18-13(19-12)5-7-14-8-6-13/h1-4,12,14H,5-9H2
InChIKeyJIZJAEUQMLIYQJ-UHFFFAOYSA-N
XLogP1.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Related Compounds

3-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 82024492
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
(3S)-3-(2-nitrophenyl)pyrrolidine
CID 95436908
6-(2-nitrophenyl)-1,3-diazinane-2,4-dione
CID 3883733
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
(3S)-3-(2-nitrophenyl)morpholine
CID 97291213
3-(2-nitrophenyl)morpholine
CID 69296490
2-(2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 166773370
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
5-(2-nitrophenyl)-1,3-oxazolidine-2,4-dione;hydrochloride
CID 162329662
(5S,7S,9R)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 102347577
(5R,7R,9S)-7,9-bis(2-nitrophenyl)-1,8,10-trioxaspiro[4.5]dec-3-en-2-one
CID 102347578

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane (CID 175793938) is 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1ccccc1C1COC2(CCNCC2)O1.
What is the InChIKey of 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is JIZJAEUQMLIYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-15(17)11-4-2-1-3-10(11)12-9-18-13(19-12)5-7-14-8-6-13/h1-4,12,14H,5-9H2.
What are the key properties of 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane?
3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 264.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 175793938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).