3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane

C11H22N10O4 — CID 87945983

IUPAC3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane
SMILESO=NN1CCCN(N=O)CN(CN2CN(N=O)CCCN(N=O)C2)C1
InChIInChI=1S/C11H22N10O4/c22-12-18-3-1-4-19(13-23)9-16(8-18)7-17-10-20(14-24)5-2-6-21(11-17)15-25/h1-11H2
InChIKeyCWCQJOWXPLQQLN-UHFFFAOYSA-N
MW358.36 g/mol
LogP0.12
Rot. Bonds6

About 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane

3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane (PubChem CID 87945983) has the molecular formula C11H22N10O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane.

Molecular Properties

Compound Name3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane
PubChem CID87945983
Molecular FormulaC11H22N10O4
Molecular Weight358.36 g/mol
Exact Mass358.18
IUPAC Name3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane
SMILESO=NN1CCCN(N=O)CN(CN2CN(N=O)CCCN(N=O)C2)C1
InChIInChI=1S/C11H22N10O4/c22-12-18-3-1-4-19(13-23)9-16(8-18)7-17-10-20(14-24)5-2-6-21(11-17)15-25/h1-11H2
InChIKeyCWCQJOWXPLQQLN-UHFFFAOYSA-N
XLogP0.12
TPSA137.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,5-Dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane
CID 87575622
1,5-Dinitro-3-nitroso-1,3,5-triazocane;1,3,5-trinitro-1,3,5-triazocane
CID 87575697

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane?
The IUPAC name of 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane (CID 87945983) is 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane.
What is the SMILES notation for 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane?
The canonical SMILES for 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane is O=NN1CCCN(N=O)CN(CN2CN(N=O)CCCN(N=O)C2)C1.
What is the InChIKey of 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane?
The InChIKey is CWCQJOWXPLQQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N10O4/c22-12-18-3-1-4-19(13-23)9-16(8-18)7-17-10-20(14-24)5-2-6-21(11-17)15-25/h1-11H2.
What are the key properties of 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane?
3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane has a molecular weight of 358.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dinitroso-1,3,5-triazocan-3-yl)methyl]-1,5-dinitroso-1,3,5-triazocane is sourced from PubChem (CID 87945983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).