5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane

C18H28N4O11 — CID 159247317

IUPAC5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane
SMILESO=C1CCCC([N+](=O)[O-])([N+](=O)[O-])CCC1.O=[N+]([O-])C1([N+](=O)[O-])CCCC2(CCC1)OCCO2
InChIInChI=1S/C10H16N2O6.C8H12N2O5/c13-11(14)9(12(15)16)3-1-5-10(6-2-4-9)17-7-8-18-10;11-7-3-1-5-8(9(12)13,10(14)15)6-2-4-7/h1-8H2;1-6H2
InChIKeyKUVOFRTVFPYNKO-UHFFFAOYSA-N
MW476.44 g/mol
LogP2.49
Rot. Bonds4

About 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane

5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane (PubChem CID 159247317) has the molecular formula C18H28N4O11 and a molecular weight of 476.44 g/mol. Its IUPAC name is 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane.

Molecular Properties

Compound Name5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane
PubChem CID159247317
Molecular FormulaC18H28N4O11
Molecular Weight476.44 g/mol
Exact Mass476.18
IUPAC Name5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane
SMILESO=C1CCCC([N+](=O)[O-])([N+](=O)[O-])CCC1.O=[N+]([O-])C1([N+](=O)[O-])CCCC2(CCC1)OCCO2
InChIInChI=1S/C10H16N2O6.C8H12N2O5/c13-11(14)9(12(15)16)3-1-5-10(6-2-4-9)17-7-8-18-10;11-7-3-1-5-8(9(12)13,10(14)15)6-2-4-7/h1-8H2;1-6H2
InChIKeyKUVOFRTVFPYNKO-UHFFFAOYSA-N
XLogP2.49
TPSA208.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

1,4-dioxaspiro[4.5]decan-8-one
CID 567415
11,12,23,24-tetraoxadispiro[9.2.913.210]tetracosane-5,18-dione
CID 13127875
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
CID 159910413
1,4-dioxaspiro[4.4]nonane;ethane
CID 144903922
4,9-dioxaspiro[2.6]nonane
CID 68651979
1,4-dioxa-10-azaspiro[4.6]undecan-8-one
CID 142430356
1,4-dioxaspiro[4.5]decane;ethane
CID 143191896
1,4-dioxaspiro[4.5]decan-7-ylidenemethanone
CID 141171885
8-cyclobutylidene-1,4-dioxaspiro[4.5]decane
CID 118423720
8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 142131328
5,5-difluorocyclooctan-1-one
CID 139801373
8,11-dioxadispiro[3.2.47.24]tridecane
CID 171769026

Frequently Asked Questions

What is the IUPAC name of 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane?
The IUPAC name of 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane (CID 159247317) is 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane.
What is the SMILES notation for 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane?
The canonical SMILES for 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane is O=C1CCCC([N+](=O)[O-])([N+](=O)[O-])CCC1.O=[N+]([O-])C1([N+](=O)[O-])CCCC2(CCC1)OCCO2.
What is the InChIKey of 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane?
The InChIKey is KUVOFRTVFPYNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6.C8H12N2O5/c13-11(14)9(12(15)16)3-1-5-10(6-2-4-9)17-7-8-18-10;11-7-3-1-5-8(9(12)13,10(14)15)6-2-4-7/h1-8H2;1-6H2.
What are the key properties of 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane?
5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane has a molecular weight of 476.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dinitrocyclooctan-1-one;9,9-dinitro-1,4-dioxaspiro[4.7]dodecane is sourced from PubChem (CID 159247317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).