azepane-2,3,4,5-tetrone

C6H5NO4 — CID 22066352

IUPACazepane-2,3,4,5-tetrone
SMILESO=C1CCNC(=O)C(=O)C1=O
InChIInChI=1S/C6H5NO4/c8-3-1-2-7-6(11)5(10)4(3)9/h1-2H2,(H,7,11)
InChIKeyLULGDMJJFMVANL-UHFFFAOYSA-N
MW155.11 g/mol
LogP-1.79
Rot. Bonds

About azepane-2,3,4,5-tetrone

azepane-2,3,4,5-tetrone (PubChem CID 22066352) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is azepane-2,3,4,5-tetrone.

Molecular Properties

Compound Nameazepane-2,3,4,5-tetrone
PubChem CID22066352
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Nameazepane-2,3,4,5-tetrone
SMILESO=C1CCNC(=O)C(=O)C1=O
InChIInChI=1S/C6H5NO4/c8-3-1-2-7-6(11)5(10)4(3)9/h1-2H2,(H,7,11)
InChIKeyLULGDMJJFMVANL-UHFFFAOYSA-N
XLogP-1.79
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepane-2,3,4,5-tetrone?
The IUPAC name of azepane-2,3,4,5-tetrone (CID 22066352) is azepane-2,3,4,5-tetrone.
What is the SMILES notation for azepane-2,3,4,5-tetrone?
The canonical SMILES for azepane-2,3,4,5-tetrone is O=C1CCNC(=O)C(=O)C1=O.
What is the InChIKey of azepane-2,3,4,5-tetrone?
The InChIKey is LULGDMJJFMVANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-3-1-2-7-6(11)5(10)4(3)9/h1-2H2,(H,7,11).
What are the key properties of azepane-2,3,4,5-tetrone?
azepane-2,3,4,5-tetrone has a molecular weight of 155.11 g/mol, XLogP of -1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepane-2,3,4,5-tetrone is sourced from PubChem (CID 22066352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).