3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane

C13H25N5O3 — CID 143469326

IUPAC3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane
SMILESCCCCCCCCn1cc2c(=O)[nH]c(N)nn21.COO
InChIInChI=1S/C12H21N5O.CH4O2/c1-2-3-4-5-6-7-8-16-9-10-11(18)14-12(13)15-17(10)16;1-3-2/h9H,2-8H2,1H3,(H3,13,14,15,18);2H,1H3
InChIKeyWWCKGRKEAGLHGH-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.87
Rot. Bonds7

About 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane

3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane (PubChem CID 143469326) has the molecular formula C13H25N5O3 and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane.

Molecular Properties

Compound Name3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane
PubChem CID143469326
Molecular FormulaC13H25N5O3
Molecular Weight299.38 g/mol
Exact Mass299.20
IUPAC Name3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane
SMILESCCCCCCCCn1cc2c(=O)[nH]c(N)nn21.COO
InChIInChI=1S/C12H21N5O.CH4O2/c1-2-3-4-5-6-7-8-16-9-10-11(18)14-12(13)15-17(10)16;1-3-2/h9H,2-8H2,1H3,(H3,13,14,15,18);2H,1H3
InChIKeyWWCKGRKEAGLHGH-UHFFFAOYSA-N
XLogP1.87
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane?
The IUPAC name of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane (CID 143469326) is 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane.
What is the SMILES notation for 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane?
The canonical SMILES for 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane is CCCCCCCCn1cc2c(=O)[nH]c(N)nn21.COO.
What is the InChIKey of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane?
The InChIKey is WWCKGRKEAGLHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O.CH4O2/c1-2-3-4-5-6-7-8-16-9-10-11(18)14-12(13)15-17(10)16;1-3-2/h9H,2-8H2,1H3,(H3,13,14,15,18);2H,1H3.
What are the key properties of 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane?
3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane has a molecular weight of 299.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-octyl-1,2,4,8-tetrazabicyclo[4.2.0]octa-2,6-dien-5-one;hydroperoxymethane is sourced from PubChem (CID 143469326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).