2,3-dihydrooxepine

C6H8O — CID 15565412

IUPAC2,3-dihydrooxepine
SMILESC1=CCCOC=C1
InChIInChI=1S/C6H8O/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2
InChIKeyWLGQUBABAPAJNB-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.48
Rot. Bonds

About 2,3-dihydrooxepine

2,3-dihydrooxepine (PubChem CID 15565412) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 2,3-dihydrooxepine.

Molecular Properties

Compound Name2,3-dihydrooxepine
PubChem CID15565412
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name2,3-dihydrooxepine
SMILESC1=CCCOC=C1
InChIInChI=1S/C6H8O/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2
InChIKeyWLGQUBABAPAJNB-UHFFFAOYSA-N
XLogP1.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrooxepine?
The IUPAC name of 2,3-dihydrooxepine (CID 15565412) is 2,3-dihydrooxepine.
What is the SMILES notation for 2,3-dihydrooxepine?
The canonical SMILES for 2,3-dihydrooxepine is C1=CCCOC=C1.
What is the InChIKey of 2,3-dihydrooxepine?
The InChIKey is WLGQUBABAPAJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-2-4-6-7-5-3-1/h1-3,5H,4,6H2.
What are the key properties of 2,3-dihydrooxepine?
2,3-dihydrooxepine has a molecular weight of 96.13 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrooxepine is sourced from PubChem (CID 15565412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).