1,2,4,5,6,7,8,9-octahydro-3-benzoxepine

C10H16O — CID 154035630

IUPAC1,2,4,5,6,7,8,9-octahydro-3-benzoxepine
SMILESC1CCC2=C(C1)CCOCC2
InChIInChI=1S/C10H16O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-8H2
InChIKeyJHVXMSNSJHKEHM-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.67
Rot. Bonds

About 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine

1,2,4,5,6,7,8,9-octahydro-3-benzoxepine (PubChem CID 154035630) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine.

Molecular Properties

Compound Name1,2,4,5,6,7,8,9-octahydro-3-benzoxepine
PubChem CID154035630
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1,2,4,5,6,7,8,9-octahydro-3-benzoxepine
SMILESC1CCC2=C(C1)CCOCC2
InChIInChI=1S/C10H16O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-8H2
InChIKeyJHVXMSNSJHKEHM-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine?
The IUPAC name of 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine (CID 154035630) is 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine.
What is the SMILES notation for 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine?
The canonical SMILES for 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine is C1CCC2=C(C1)CCOCC2.
What is the InChIKey of 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine?
The InChIKey is JHVXMSNSJHKEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-8H2.
What are the key properties of 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine?
1,2,4,5,6,7,8,9-octahydro-3-benzoxepine has a molecular weight of 152.24 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,8,9-octahydro-3-benzoxepine is sourced from PubChem (CID 154035630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).