oxepine

C6H6O — CID 6451477

IUPACoxepine
SMILESC1=CC=COC=C1
InChIInChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H
InChIKeyATYBXHSAIOKLMG-UHFFFAOYSA-N
MW94.11 g/mol
LogP1.60
Rot. Bonds

About oxepine

oxepine (PubChem CID 6451477) has the molecular formula C6H6O and a molecular weight of 94.11 g/mol. Its IUPAC name is oxepine.

Molecular Properties

Compound Nameoxepine
PubChem CID6451477
Molecular FormulaC6H6O
Molecular Weight94.11 g/mol
Exact Mass94.04
IUPAC Nameoxepine
SMILESC1=CC=COC=C1
InChIInChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H
InChIKeyATYBXHSAIOKLMG-UHFFFAOYSA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of oxepine?
The IUPAC name of oxepine (CID 6451477) is oxepine.
What is the SMILES notation for oxepine?
The canonical SMILES for oxepine is C1=CC=COC=C1.
What is the InChIKey of oxepine?
The InChIKey is ATYBXHSAIOKLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H.
What are the key properties of oxepine?
oxepine has a molecular weight of 94.11 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oxepine is sourced from PubChem (CID 6451477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).