1,3,5-trinitrosocyclohexane

C6H9N3O3 — CID 118601814

IUPAC1,3,5-trinitrosocyclohexane
SMILESO=NC1CC(N=O)CC(N=O)C1
InChIInChI=1S/C6H9N3O3/c10-7-4-1-5(8-11)3-6(2-4)9-12/h4-6H,1-3H2
InChIKeyLLCDCOURCAEIIP-UHFFFAOYSA-N
MW171.16 g/mol
LogP1.58
Rot. Bonds3

About 1,3,5-trinitrosocyclohexane

1,3,5-trinitrosocyclohexane (PubChem CID 118601814) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 1,3,5-trinitrosocyclohexane.

Molecular Properties

Compound Name1,3,5-trinitrosocyclohexane
PubChem CID118601814
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name1,3,5-trinitrosocyclohexane
SMILESO=NC1CC(N=O)CC(N=O)C1
InChIInChI=1S/C6H9N3O3/c10-7-4-1-5(8-11)3-6(2-4)9-12/h4-6H,1-3H2
InChIKeyLLCDCOURCAEIIP-UHFFFAOYSA-N
XLogP1.58
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitrosocyclohexane?
The IUPAC name of 1,3,5-trinitrosocyclohexane (CID 118601814) is 1,3,5-trinitrosocyclohexane.
What is the SMILES notation for 1,3,5-trinitrosocyclohexane?
The canonical SMILES for 1,3,5-trinitrosocyclohexane is O=NC1CC(N=O)CC(N=O)C1.
What is the InChIKey of 1,3,5-trinitrosocyclohexane?
The InChIKey is LLCDCOURCAEIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c10-7-4-1-5(8-11)3-6(2-4)9-12/h4-6H,1-3H2.
What are the key properties of 1,3,5-trinitrosocyclohexane?
1,3,5-trinitrosocyclohexane has a molecular weight of 171.16 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitrosocyclohexane is sourced from PubChem (CID 118601814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).