3,4-dihydro-1H-2,5,1-benzodioxazepine

C8H9NO2 — CID 70396307

IUPAC3,4-dihydro-1H-2,5,1-benzodioxazepine
SMILESc1ccc2c(c1)NOCCO2
InChIInChI=1S/C8H9NO2/c1-2-4-8-7(3-1)9-11-6-5-10-8/h1-4,9H,5-6H2
InChIKeyVXYKQGLCIKMBSP-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.42
Rot. Bonds

About 3,4-dihydro-1H-2,5,1-benzodioxazepine

3,4-dihydro-1H-2,5,1-benzodioxazepine (PubChem CID 70396307) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3,4-dihydro-1H-2,5,1-benzodioxazepine.

Molecular Properties

Compound Name3,4-dihydro-1H-2,5,1-benzodioxazepine
PubChem CID70396307
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3,4-dihydro-1H-2,5,1-benzodioxazepine
SMILESc1ccc2c(c1)NOCCO2
InChIInChI=1S/C8H9NO2/c1-2-4-8-7(3-1)9-11-6-5-10-8/h1-4,9H,5-6H2
InChIKeyVXYKQGLCIKMBSP-UHFFFAOYSA-N
XLogP1.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-2,5,1-benzodioxazepine?
The IUPAC name of 3,4-dihydro-1H-2,5,1-benzodioxazepine (CID 70396307) is 3,4-dihydro-1H-2,5,1-benzodioxazepine.
What is the SMILES notation for 3,4-dihydro-1H-2,5,1-benzodioxazepine?
The canonical SMILES for 3,4-dihydro-1H-2,5,1-benzodioxazepine is c1ccc2c(c1)NOCCO2.
What is the InChIKey of 3,4-dihydro-1H-2,5,1-benzodioxazepine?
The InChIKey is VXYKQGLCIKMBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-4-8-7(3-1)9-11-6-5-10-8/h1-4,9H,5-6H2.
What are the key properties of 3,4-dihydro-1H-2,5,1-benzodioxazepine?
3,4-dihydro-1H-2,5,1-benzodioxazepine has a molecular weight of 151.16 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-2,5,1-benzodioxazepine is sourced from PubChem (CID 70396307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).