1,2,4,5,8,9-hexahydro-3-benzoxepine

C10H14O — CID 134302749

IUPAC1,2,4,5,8,9-hexahydro-3-benzoxepine
SMILESC1=CC2=C(CC1)CCOCC2
InChIInChI=1S/C10H14O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1,3H,2,4-8H2
InChIKeyXRDUSCIIPXIITL-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.44
Rot. Bonds

About 1,2,4,5,8,9-hexahydro-3-benzoxepine

1,2,4,5,8,9-hexahydro-3-benzoxepine (PubChem CID 134302749) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 1,2,4,5,8,9-hexahydro-3-benzoxepine.

Molecular Properties

Compound Name1,2,4,5,8,9-hexahydro-3-benzoxepine
PubChem CID134302749
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name1,2,4,5,8,9-hexahydro-3-benzoxepine
SMILESC1=CC2=C(CC1)CCOCC2
InChIInChI=1S/C10H14O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1,3H,2,4-8H2
InChIKeyXRDUSCIIPXIITL-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,8,9-hexahydro-3-benzoxepine?
The IUPAC name of 1,2,4,5,8,9-hexahydro-3-benzoxepine (CID 134302749) is 1,2,4,5,8,9-hexahydro-3-benzoxepine.
What is the SMILES notation for 1,2,4,5,8,9-hexahydro-3-benzoxepine?
The canonical SMILES for 1,2,4,5,8,9-hexahydro-3-benzoxepine is C1=CC2=C(CC1)CCOCC2.
What is the InChIKey of 1,2,4,5,8,9-hexahydro-3-benzoxepine?
The InChIKey is XRDUSCIIPXIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1,3H,2,4-8H2.
What are the key properties of 1,2,4,5,8,9-hexahydro-3-benzoxepine?
1,2,4,5,8,9-hexahydro-3-benzoxepine has a molecular weight of 150.22 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,8,9-hexahydro-3-benzoxepine is sourced from PubChem (CID 134302749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).