3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane

C15H24N4O8 — CID 101397812

IUPAC3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane
SMILESO=[N+]([O-])CC1(ON2OC3(CCCCC3)CC2([N+](=O)[O-])[N+](=O)[O-])CCCCC1
InChIInChI=1S/C15H24N4O8/c20-16(21)12-14(9-5-2-6-10-14)27-19-15(17(22)23,18(24)25)11-13(26-19)7-3-1-4-8-13/h1-12H2
InChIKeyWIAQJISRMAVBGP-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.44
Rot. Bonds6

About 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane

3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane (PubChem CID 101397812) has the molecular formula C15H24N4O8 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane.

Molecular Properties

Compound Name3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane
PubChem CID101397812
Molecular FormulaC15H24N4O8
Molecular Weight388.38 g/mol
Exact Mass388.16
IUPAC Name3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane
SMILESO=[N+]([O-])CC1(ON2OC3(CCCCC3)CC2([N+](=O)[O-])[N+](=O)[O-])CCCCC1
InChIInChI=1S/C15H24N4O8/c20-16(21)12-14(9-5-2-6-10-14)27-19-15(17(22)23,18(24)25)11-13(26-19)7-3-1-4-8-13/h1-12H2
InChIKeyWIAQJISRMAVBGP-UHFFFAOYSA-N
XLogP2.44
TPSA151.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7,7-dinitro-6-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-5-oxa-6-azaspiro[3.4]octane
CID 5205680
trimethyl-[1-(nitromethyl)cyclobutyl]oxysilane
CID 156643751
[1-(nitromethyl)cyclohexyl] propanoate
CID 23506315
5-cyclopropyl-2-(2-cyclopropyl-1-nitropropan-2-yl)oxy-5-methyl-3,3-dinitro-1,2-oxazolidine
CID 15530617
1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine
CID 155683048
1-(nitromethyl)cyclohexane-1-carboxylic acid
CID 56608128
8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine;hydrochloride
CID 14749486
1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol
CID 102205245
3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 604101
1-chloro-4-(1-nitrocyclohexyl)sulfanylbenzene
CID 121011332
1-hexyl-1-nitrocyclohexane
CID 544063
1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone
CID 4105592

Frequently Asked Questions

What is the IUPAC name of 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane?
The IUPAC name of 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane (CID 101397812) is 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane.
What is the SMILES notation for 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane?
The canonical SMILES for 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane is O=[N+]([O-])CC1(ON2OC3(CCCCC3)CC2([N+](=O)[O-])[N+](=O)[O-])CCCCC1.
What is the InChIKey of 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane?
The InChIKey is WIAQJISRMAVBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O8/c20-16(21)12-14(9-5-2-6-10-14)27-19-15(17(22)23,18(24)25)11-13(26-19)7-3-1-4-8-13/h1-12H2.
What are the key properties of 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane?
3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane has a molecular weight of 388.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitro-2-[1-(nitromethyl)cyclohexyl]oxy-1-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 101397812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).