3-methyl-1,5-dinitroso-1,3,5-triazocane

C6H13N5O2 — CID 87945985

IUPAC3-methyl-1,5-dinitroso-1,3,5-triazocane
SMILESCN1CN(N=O)CCCN(N=O)C1
InChIInChI=1S/C6H13N5O2/c1-9-5-10(7-12)3-2-4-11(6-9)8-13/h2-6H2,1H3
InChIKeyRMDQLUQSXXPDTE-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.20
Rot. Bonds2

About 3-methyl-1,5-dinitroso-1,3,5-triazocane

3-methyl-1,5-dinitroso-1,3,5-triazocane (PubChem CID 87945985) has the molecular formula C6H13N5O2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-methyl-1,5-dinitroso-1,3,5-triazocane.

Molecular Properties

Compound Name3-methyl-1,5-dinitroso-1,3,5-triazocane
PubChem CID87945985
Molecular FormulaC6H13N5O2
Molecular Weight187.20 g/mol
Exact Mass187.11
IUPAC Name3-methyl-1,5-dinitroso-1,3,5-triazocane
SMILESCN1CN(N=O)CCCN(N=O)C1
InChIInChI=1S/C6H13N5O2/c1-9-5-10(7-12)3-2-4-11(6-9)8-13/h2-6H2,1H3
InChIKeyRMDQLUQSXXPDTE-UHFFFAOYSA-N
XLogP0.20
TPSA68.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze 3-methyl-1,5-dinitroso-1,3,5-triazocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,5-dinitroso-1,3,5-triazocane?
The IUPAC name of 3-methyl-1,5-dinitroso-1,3,5-triazocane (CID 87945985) is 3-methyl-1,5-dinitroso-1,3,5-triazocane.
What is the SMILES notation for 3-methyl-1,5-dinitroso-1,3,5-triazocane?
The canonical SMILES for 3-methyl-1,5-dinitroso-1,3,5-triazocane is CN1CN(N=O)CCCN(N=O)C1.
What is the InChIKey of 3-methyl-1,5-dinitroso-1,3,5-triazocane?
The InChIKey is RMDQLUQSXXPDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5O2/c1-9-5-10(7-12)3-2-4-11(6-9)8-13/h2-6H2,1H3.
What are the key properties of 3-methyl-1,5-dinitroso-1,3,5-triazocane?
3-methyl-1,5-dinitroso-1,3,5-triazocane has a molecular weight of 187.20 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,5-dinitroso-1,3,5-triazocane is sourced from PubChem (CID 87945985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).