5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione

C6H8N3O4- — CID 163546354

IUPAC5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione
SMILES[H]/N=N/C1CC(C)C(=O)O[N-]OC1=O
InChIInChI=1S/C6H8N3O4/c1-3-2-4(8-7)6(11)13-9-12-5(3)10/h3-4,7H,2H2,1H3/q-1/b8-7+
InChIKeyFFJDEIDUCLRLIR-BQYQJAHWSA-N
MW186.15 g/mol
LogP0.72
Rot. Bonds1

About 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione

5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione (PubChem CID 163546354) has the molecular formula C6H8N3O4- and a molecular weight of 186.15 g/mol. Its IUPAC name is 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione.

Molecular Properties

Compound Name5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione
PubChem CID163546354
Molecular FormulaC6H8N3O4-
Molecular Weight186.15 g/mol
Exact Mass186.05
IUPAC Name5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione
SMILES[H]/N=N/C1CC(C)C(=O)O[N-]OC1=O
InChIInChI=1S/C6H8N3O4/c1-3-2-4(8-7)6(11)13-9-12-5(3)10/h3-4,7H,2H2,1H3/q-1/b8-7+
InChIKeyFFJDEIDUCLRLIR-BQYQJAHWSA-N
XLogP0.72
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione?
The IUPAC name of 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione (CID 163546354) is 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione.
What is the SMILES notation for 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione?
The canonical SMILES for 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione is [H]/N=N/C1CC(C)C(=O)O[N-]OC1=O.
What is the InChIKey of 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione?
The InChIKey is FFJDEIDUCLRLIR-BQYQJAHWSA-N. The full InChI is InChI=1S/C6H8N3O4/c1-3-2-4(8-7)6(11)13-9-12-5(3)10/h3-4,7H,2H2,1H3/q-1/b8-7+.
What are the key properties of 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione?
5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione has a molecular weight of 186.15 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazenyl-7-methyl-1,3-dioxa-2-azanidacyclooctane-4,8-dione is sourced from PubChem (CID 163546354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).