4,5,5a,9a-tetrahydro-1-benzoxepine

C10H12O — CID 67046852

IUPAC4,5,5a,9a-tetrahydro-1-benzoxepine
SMILESC1=CC2CCC=COC2C=C1
InChIInChI=1S/C10H12O/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,4-5,7-10H,3,6H2
InChIKeyYZHMADWXHILPBD-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.42
Rot. Bonds

About 4,5,5a,9a-tetrahydro-1-benzoxepine

4,5,5a,9a-tetrahydro-1-benzoxepine (PubChem CID 67046852) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 4,5,5a,9a-tetrahydro-1-benzoxepine.

Molecular Properties

Compound Name4,5,5a,9a-tetrahydro-1-benzoxepine
PubChem CID67046852
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name4,5,5a,9a-tetrahydro-1-benzoxepine
SMILESC1=CC2CCC=COC2C=C1
InChIInChI=1S/C10H12O/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,4-5,7-10H,3,6H2
InChIKeyYZHMADWXHILPBD-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,5a,9a-tetrahydro-1-benzoxepine?
The IUPAC name of 4,5,5a,9a-tetrahydro-1-benzoxepine (CID 67046852) is 4,5,5a,9a-tetrahydro-1-benzoxepine.
What is the SMILES notation for 4,5,5a,9a-tetrahydro-1-benzoxepine?
The canonical SMILES for 4,5,5a,9a-tetrahydro-1-benzoxepine is C1=CC2CCC=COC2C=C1.
What is the InChIKey of 4,5,5a,9a-tetrahydro-1-benzoxepine?
The InChIKey is YZHMADWXHILPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-2,4-5,7-10H,3,6H2.
What are the key properties of 4,5,5a,9a-tetrahydro-1-benzoxepine?
4,5,5a,9a-tetrahydro-1-benzoxepine has a molecular weight of 148.20 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,9a-tetrahydro-1-benzoxepine is sourced from PubChem (CID 67046852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).