1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone

C13H18N4O9 — CID 4105592

IUPAC1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone
SMILESCC(=O)C1CC([N+](=O)[O-])([N+](=O)[O-])N(OC2(C3([N+](=O)[O-])CCC3)CCC2)O1
InChIInChI=1S/C13H18N4O9/c1-9(18)10-8-13(15(21)22,16(23)24)17(25-10)26-12(6-3-7-12)11(14(19)20)4-2-5-11/h10H,2-8H2,1H3
InChIKeyAXQVRAWPKNWDKQ-UHFFFAOYSA-N
MW374.31 g/mol
LogP0.84
Rot. Bonds7

About 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone

1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone (PubChem CID 4105592) has the molecular formula C13H18N4O9 and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone
PubChem CID4105592
Molecular FormulaC13H18N4O9
Molecular Weight374.31 g/mol
Exact Mass374.11
IUPAC Name1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone
SMILESCC(=O)C1CC([N+](=O)[O-])([N+](=O)[O-])N(OC2(C3([N+](=O)[O-])CCC3)CCC2)O1
InChIInChI=1S/C13H18N4O9/c1-9(18)10-8-13(15(21)22,16(23)24)17(25-10)26-12(6-3-7-12)11(14(19)20)4-2-5-11/h10H,2-8H2,1H3
InChIKeyAXQVRAWPKNWDKQ-UHFFFAOYSA-N
XLogP0.84
TPSA168.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
1-(6-acetyl-4,4,8,8-tetranitro-2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)ethanone
CID 151845032
1-[(1S,2S,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethanone
CID 101062574
3,3-dinitro-2-(1-nitroheptan-2-yloxy)-5-pentyl-1,2-oxazolidine
CID 134984789
3,3-dimethyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-2-one
CID 79894030
(2S)-N'-acetylspiro[2.3]hexane-2-carbohydrazide
CID 840558
1-(2-azaspiro[4.4]nonan-3-yl)ethanone
CID 20647146
1-[(1S,2R,5S)-5-butyl-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
CID 101062581
3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79894570
1-(3-methyl-2-oxido-4,5,5a,6,7,8,9,9a-octahydrobenzo[f]oxazepin-3-yl)ethanone
CID 22983027
(3-nitro-1,5-dioxaspiro[5.5]undecan-3-yl)methyl formate
CID 70869466
1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
CID 18519297

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone?
The IUPAC name of 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone (CID 4105592) is 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone.
What is the SMILES notation for 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone?
The canonical SMILES for 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone is CC(=O)C1CC([N+](=O)[O-])([N+](=O)[O-])N(OC2(C3([N+](=O)[O-])CCC3)CCC2)O1.
What is the InChIKey of 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone?
The InChIKey is AXQVRAWPKNWDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O9/c1-9(18)10-8-13(15(21)22,16(23)24)17(25-10)26-12(6-3-7-12)11(14(19)20)4-2-5-11/h10H,2-8H2,1H3.
What are the key properties of 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone?
1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone has a molecular weight of 374.31 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dinitro-2-[1-(1-nitrocyclobutyl)cyclobutyl]oxy-1,2-oxazolidin-5-yl]ethanone is sourced from PubChem (CID 4105592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).