(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one

C10H9N2O2+ — CID 90044856

IUPAC(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one
SMILESO=C1/C=C\Cc2ccccc2[N+](=O)N1
InChIInChI=1S/C10H8N2O2/c13-10-7-3-5-8-4-1-2-6-9(8)12(14)11-10/h1-4,6-7H,5H2/p+1/b7-3-
InChIKeyWBPUPIZHUWUTQF-CLTKARDFSA-O
MW189.19 g/mol
LogP1.24
Rot. Bonds

About (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one

(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one (PubChem CID 90044856) has the molecular formula C10H9N2O2+ and a molecular weight of 189.19 g/mol. Its IUPAC name is (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one.

Molecular Properties

Compound Name(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one
PubChem CID90044856
Molecular FormulaC10H9N2O2+
Molecular Weight189.19 g/mol
Exact Mass189.07
IUPAC Name(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one
SMILESO=C1/C=C\Cc2ccccc2[N+](=O)N1
InChIInChI=1S/C10H8N2O2/c13-10-7-3-5-8-4-1-2-6-9(8)12(14)11-10/h1-4,6-7H,5H2/p+1/b7-3-
InChIKeyWBPUPIZHUWUTQF-CLTKARDFSA-O
XLogP1.24
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one?
The IUPAC name of (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one (CID 90044856) is (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one.
What is the SMILES notation for (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one?
The canonical SMILES for (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one is O=C1/C=C\Cc2ccccc2[N+](=O)N1.
What is the InChIKey of (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one?
The InChIKey is WBPUPIZHUWUTQF-CLTKARDFSA-O. The full InChI is InChI=1S/C10H8N2O2/c13-10-7-3-5-8-4-1-2-6-9(8)12(14)11-10/h1-4,6-7H,5H2/p+1/b7-3-.
What are the key properties of (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one?
(4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one has a molecular weight of 189.19 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-oxo-2,6-dihydro-1,2-benzodiazocin-1-ium-3-one is sourced from PubChem (CID 90044856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).