azocane-2,3,4,5-tetrone

C7H7NO4 — CID 22066355

IUPACazocane-2,3,4,5-tetrone
SMILESO=C1CCCNC(=O)C(=O)C1=O
InChIInChI=1S/C7H7NO4/c9-4-2-1-3-8-7(12)6(11)5(4)10/h1-3H2,(H,8,12)
InChIKeyCPRWFFGLSXULMX-UHFFFAOYSA-N
MW169.14 g/mol
LogP-1.40
Rot. Bonds

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

azocane-2,3,4,5-tetrone (PubChem CID 22066355) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is azocane-2,3,4,5-tetrone.

Molecular Properties

Compound Nameazocane-2,3,4,5-tetrone
PubChem CID22066355
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Nameazocane-2,3,4,5-tetrone
SMILESO=C1CCCNC(=O)C(=O)C1=O
InChIInChI=1S/C7H7NO4/c9-4-2-1-3-8-7(12)6(11)5(4)10/h1-3H2,(H,8,12)
InChIKeyCPRWFFGLSXULMX-UHFFFAOYSA-N
XLogP-1.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-1.40
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 azocane-2,3,4,5-tetrone?
The IUPAC name of azocane-2,3,4,5-tetrone (CID 22066355) is azocane-2,3,4,5-tetrone.
What is the SMILES notation for azocane-2,3,4,5-tetrone?
The canonical SMILES for azocane-2,3,4,5-tetrone is O=C1CCCNC(=O)C(=O)C1=O.
What is the InChIKey of azocane-2,3,4,5-tetrone?
The InChIKey is CPRWFFGLSXULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-4-2-1-3-8-7(12)6(11)5(4)10/h1-3H2,(H,8,12).
What are the key properties of azocane-2,3,4,5-tetrone?
azocane-2,3,4,5-tetrone has a molecular weight of 169.14 g/mol, XLogP of -1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocane-2,3,4,5-tetrone is sourced from PubChem (CID 22066355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).