7H-1,4-oxazepin-2-ylidenemethanone

C6H5NO2 — CID 123919026

IUPAC7H-1,4-oxazepin-2-ylidenemethanone
SMILESO=C=C1C=NC=CCO1
InChIInChI=1S/C6H5NO2/c8-5-6-4-7-2-1-3-9-6/h1-2,4H,3H2
InChIKeyPXRIIEDHJVTMTJ-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.32
Rot. Bonds

About 7H-1,4-oxazepin-2-ylidenemethanone

7H-1,4-oxazepin-2-ylidenemethanone (PubChem CID 123919026) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 7H-1,4-oxazepin-2-ylidenemethanone.

Molecular Properties

Compound Name7H-1,4-oxazepin-2-ylidenemethanone
PubChem CID123919026
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name7H-1,4-oxazepin-2-ylidenemethanone
SMILESO=C=C1C=NC=CCO1
InChIInChI=1S/C6H5NO2/c8-5-6-4-7-2-1-3-9-6/h1-2,4H,3H2
InChIKeyPXRIIEDHJVTMTJ-UHFFFAOYSA-N
XLogP0.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7H-1,4-oxazepin-2-ylidenemethanone?
The IUPAC name of 7H-1,4-oxazepin-2-ylidenemethanone (CID 123919026) is 7H-1,4-oxazepin-2-ylidenemethanone.
What is the SMILES notation for 7H-1,4-oxazepin-2-ylidenemethanone?
The canonical SMILES for 7H-1,4-oxazepin-2-ylidenemethanone is O=C=C1C=NC=CCO1.
What is the InChIKey of 7H-1,4-oxazepin-2-ylidenemethanone?
The InChIKey is PXRIIEDHJVTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-5-6-4-7-2-1-3-9-6/h1-2,4H,3H2.
What are the key properties of 7H-1,4-oxazepin-2-ylidenemethanone?
7H-1,4-oxazepin-2-ylidenemethanone has a molecular weight of 123.11 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-1,4-oxazepin-2-ylidenemethanone is sourced from PubChem (CID 123919026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).