1,5-dihydro-2,4-benzodioxepine

C9H10O2 — CID 12858227

IUPAC1,5-dihydro-2,4-benzodioxepine
SMILESc1ccc2c(c1)COCOC2
InChIInChI=1S/C9H10O2/c1-2-4-9-6-11-7-10-5-8(9)3-1/h1-4H,5-7H2
InChIKeyRWYYNSXVFPESMC-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.69
Rot. Bonds

About 1,5-dihydro-2,4-benzodioxepine

1,5-dihydro-2,4-benzodioxepine (PubChem CID 12858227) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 1,5-dihydro-2,4-benzodioxepine.

Molecular Properties

Compound Name1,5-dihydro-2,4-benzodioxepine
PubChem CID12858227
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name1,5-dihydro-2,4-benzodioxepine
SMILESc1ccc2c(c1)COCOC2
InChIInChI=1S/C9H10O2/c1-2-4-9-6-11-7-10-5-8(9)3-1/h1-4H,5-7H2
InChIKeyRWYYNSXVFPESMC-UHFFFAOYSA-N
XLogP1.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydro-2,4-benzodioxepine?
The IUPAC name of 1,5-dihydro-2,4-benzodioxepine (CID 12858227) is 1,5-dihydro-2,4-benzodioxepine.
What is the SMILES notation for 1,5-dihydro-2,4-benzodioxepine?
The canonical SMILES for 1,5-dihydro-2,4-benzodioxepine is c1ccc2c(c1)COCOC2.
What is the InChIKey of 1,5-dihydro-2,4-benzodioxepine?
The InChIKey is RWYYNSXVFPESMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-4-9-6-11-7-10-5-8(9)3-1/h1-4H,5-7H2.
What are the key properties of 1,5-dihydro-2,4-benzodioxepine?
1,5-dihydro-2,4-benzodioxepine has a molecular weight of 150.18 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydro-2,4-benzodioxepine is sourced from PubChem (CID 12858227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).