1,1,3,3,5,5-hexanitrocyclohexane

C6H6N6O12 — CID 161094538

IUPAC1,1,3,3,5,5-hexanitrocyclohexane
SMILESO=[N+]([O-])C1([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C6H6N6O12/c13-7(14)4(8(15)16)1-5(9(17)18,10(19)20)3-6(2-4,11(21)22)12(23)24/h1-3H2
InChIKeyMHAZXXJWJDAIFH-UHFFFAOYSA-N
MW354.14 g/mol
LogP-1.08
Rot. Bonds6

About 1,1,3,3,5,5-hexanitrocyclohexane

1,1,3,3,5,5-hexanitrocyclohexane (PubChem CID 161094538) has the molecular formula C6H6N6O12 and a molecular weight of 354.14 g/mol. Its IUPAC name is 1,1,3,3,5,5-hexanitrocyclohexane.

Molecular Properties

Compound Name1,1,3,3,5,5-hexanitrocyclohexane
PubChem CID161094538
Molecular FormulaC6H6N6O12
Molecular Weight354.14 g/mol
Exact Mass354.00
IUPAC Name1,1,3,3,5,5-hexanitrocyclohexane
SMILESO=[N+]([O-])C1([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C6H6N6O12/c13-7(14)4(8(15)16)1-5(9(17)18,10(19)20)3-6(2-4,11(21)22)12(23)24/h1-3H2
InChIKeyMHAZXXJWJDAIFH-UHFFFAOYSA-N
XLogP-1.08
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.14
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

CID 101074307
CID 101074307
1-methyl-3,3-dinitroazetidine
CID 88534952
2,2,4,4,6,6-hexanitro-1,3,5-triazinane
CID 176507301
3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine
CID 18539312
3-methyl-1,1-dinitrocyclopentane
CID 88539382
(1-nitrocyclopentyl)-oxo-(trifluoromethyl)azanium
CID 100985983
3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
CID 14613935
1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
CID 154135688
3,3,5,5-tetranitrocyclohexene-1-carboxylic acid
CID 151945062
1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
CID 59900795
3,7-dimethyl-1,5-dinitro-3,7-diazoniabicyclo[3.3.1]nonane
CID 7034891
3,3-dinitroazetidine;trifluoromethanesulfonic acid
CID 15149325

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,5,5-hexanitrocyclohexane?
The IUPAC name of 1,1,3,3,5,5-hexanitrocyclohexane (CID 161094538) is 1,1,3,3,5,5-hexanitrocyclohexane.
What is the SMILES notation for 1,1,3,3,5,5-hexanitrocyclohexane?
The canonical SMILES for 1,1,3,3,5,5-hexanitrocyclohexane is O=[N+]([O-])C1([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1,1,3,3,5,5-hexanitrocyclohexane?
The InChIKey is MHAZXXJWJDAIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O12/c13-7(14)4(8(15)16)1-5(9(17)18,10(19)20)3-6(2-4,11(21)22)12(23)24/h1-3H2.
What are the key properties of 1,1,3,3,5,5-hexanitrocyclohexane?
1,1,3,3,5,5-hexanitrocyclohexane has a molecular weight of 354.14 g/mol, XLogP of -1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,5,5-hexanitrocyclohexane is sourced from PubChem (CID 161094538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).