1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one

C8H14N4O5 — CID 59900795

IUPAC1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
SMILESCN1CC(=O)CN(C)CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C8H14N4O5/c1-9-3-7(13)4-10(2)6-8(5-9,11(14)15)12(16)17/h3-6H2,1-2H3
InChIKeyPBVZKXXXHUBQCB-UHFFFAOYSA-N
MW246.22 g/mol
LogP-1.32
Rot. Bonds2

About 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one

1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one (PubChem CID 59900795) has the molecular formula C8H14N4O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one.

Molecular Properties

Compound Name1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
PubChem CID59900795
Molecular FormulaC8H14N4O5
Molecular Weight246.22 g/mol
Exact Mass246.10
IUPAC Name1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
SMILESCN1CC(=O)CN(C)CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C8H14N4O5/c1-9-3-7(13)4-10(2)6-8(5-9,11(14)15)12(16)17/h3-6H2,1-2H3
InChIKeyPBVZKXXXHUBQCB-UHFFFAOYSA-N
XLogP-1.32
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one?
The IUPAC name of 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one (CID 59900795) is 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one.
What is the SMILES notation for 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one?
The canonical SMILES for 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one is CN1CC(=O)CN(C)CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one?
The InChIKey is PBVZKXXXHUBQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5/c1-9-3-7(13)4-10(2)6-8(5-9,11(14)15)12(16)17/h3-6H2,1-2H3.
What are the key properties of 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one?
1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one has a molecular weight of 246.22 g/mol, XLogP of -1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one is sourced from PubChem (CID 59900795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).