1-oxido-1-benzazepin-1-ium-2-one

C10H7NO2 — CID 88724154

IUPAC1-oxido-1-benzazepin-1-ium-2-one
SMILESO=c1cccc2ccccc2[n+]1[O-]
InChIInChI=1S/C10H7NO2/c12-10-7-3-5-8-4-1-2-6-9(8)11(10)13/h1-7H
InChIKeyUZZQUESRXWBUFH-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.83
Rot. Bonds

About 1-oxido-1-benzazepin-1-ium-2-one

1-oxido-1-benzazepin-1-ium-2-one (PubChem CID 88724154) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 1-oxido-1-benzazepin-1-ium-2-one.

Molecular Properties

Compound Name1-oxido-1-benzazepin-1-ium-2-one
PubChem CID88724154
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name1-oxido-1-benzazepin-1-ium-2-one
SMILESO=c1cccc2ccccc2[n+]1[O-]
InChIInChI=1S/C10H7NO2/c12-10-7-3-5-8-4-1-2-6-9(8)11(10)13/h1-7H
InChIKeyUZZQUESRXWBUFH-UHFFFAOYSA-N
XLogP0.83
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-1-benzazepin-1-ium-2-one?
The IUPAC name of 1-oxido-1-benzazepin-1-ium-2-one (CID 88724154) is 1-oxido-1-benzazepin-1-ium-2-one.
What is the SMILES notation for 1-oxido-1-benzazepin-1-ium-2-one?
The canonical SMILES for 1-oxido-1-benzazepin-1-ium-2-one is O=c1cccc2ccccc2[n+]1[O-].
What is the InChIKey of 1-oxido-1-benzazepin-1-ium-2-one?
The InChIKey is UZZQUESRXWBUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-10-7-3-5-8-4-1-2-6-9(8)11(10)13/h1-7H.
What are the key properties of 1-oxido-1-benzazepin-1-ium-2-one?
1-oxido-1-benzazepin-1-ium-2-one has a molecular weight of 173.17 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-1-benzazepin-1-ium-2-one is sourced from PubChem (CID 88724154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).