5a,9a-dihydro-1-benzoxepine

C10H10O — CID 18406098

IUPAC5a,9a-dihydro-1-benzoxepine
SMILESC1=COC2C=CC=CC2C=C1
InChIInChI=1S/C10H10O/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-10H
InChIKeySTULLGKJOHODJN-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.20
Rot. Bonds

About 5a,9a-dihydro-1-benzoxepine

5a,9a-dihydro-1-benzoxepine (PubChem CID 18406098) has the molecular formula C10H10O and a molecular weight of 146.19 g/mol. Its IUPAC name is 5a,9a-dihydro-1-benzoxepine.

Molecular Properties

Compound Name5a,9a-dihydro-1-benzoxepine
PubChem CID18406098
Molecular FormulaC10H10O
Molecular Weight146.19 g/mol
Exact Mass146.07
IUPAC Name5a,9a-dihydro-1-benzoxepine
SMILESC1=COC2C=CC=CC2C=C1
InChIInChI=1S/C10H10O/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-10H
InChIKeySTULLGKJOHODJN-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5a,9a-dihydro-1-benzoxepine?
The IUPAC name of 5a,9a-dihydro-1-benzoxepine (CID 18406098) is 5a,9a-dihydro-1-benzoxepine.
What is the SMILES notation for 5a,9a-dihydro-1-benzoxepine?
The canonical SMILES for 5a,9a-dihydro-1-benzoxepine is C1=COC2C=CC=CC2C=C1.
What is the InChIKey of 5a,9a-dihydro-1-benzoxepine?
The InChIKey is STULLGKJOHODJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-10H.
What are the key properties of 5a,9a-dihydro-1-benzoxepine?
5a,9a-dihydro-1-benzoxepine has a molecular weight of 146.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-dihydro-1-benzoxepine is sourced from PubChem (CID 18406098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).