3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione

C9H5NO3 — CID 23022014

IUPAC3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(C2=NOC=CC=C2)c1=O
InChIInChI=1S/C9H5NO3/c11-8-5-6(9(8)12)7-3-1-2-4-13-10-7/h1-5H
InChIKeyNCOKUYCSALETKZ-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.09
Rot. Bonds1

About 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione

3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 23022014) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID23022014
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione
SMILESO=c1cc(C2=NOC=CC=C2)c1=O
InChIInChI=1S/C9H5NO3/c11-8-5-6(9(8)12)7-3-1-2-4-13-10-7/h1-5H
InChIKeyNCOKUYCSALETKZ-UHFFFAOYSA-N
XLogP0.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione (CID 23022014) is 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione is O=c1cc(C2=NOC=CC=C2)c1=O.
What is the InChIKey of 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is NCOKUYCSALETKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c11-8-5-6(9(8)12)7-3-1-2-4-13-10-7/h1-5H.
What are the key properties of 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione?
3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 175.14 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxazepin-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23022014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).