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'}

Analyze 1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one with MolForge

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

Launch Full Analysis

Related Compounds

1-methyl-3,3-dinitroazetidine
CID 88534952
1,5-dinitro-1,5-diazocane-3,7-dione
CID 10681055
1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one
CID 4913494
1,1,3,3,5,5-hexanitrocyclohexane
CID 161094538
1-methylazetidin-2-one;1-methylazetidin-3-one
CID 160543934
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
CID 164568695
copper;1,4,7-trimethyl-1,4,7-triazonane;nitrate;perchlorate
CID 139064874
1-methylazepane-4,5-dione
CID 154317787
1,4-dimethyl-4-propan-2-ylpyrrolidin-3-one
CID 123841442
1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
CID 90956731
3,3,5-trinitro-1-propan-2-ylpiperidine
CID 88534381
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833

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).