3H-1,2,3-benzodioxazepine

C8H7NO2 — CID 87578240

IUPAC3H-1,2,3-benzodioxazepine
SMILESc1ccc2oo[nH]ccc2c1
InChIInChI=1S/C8H7NO2/c1-2-4-8-7(3-1)5-6-9-11-10-8/h1-6,9H
InChIKeyNKXDXFNZBILXQE-UHFFFAOYSA-N
MW149.15 g/mol
LogP2.48
Rot. Bonds

About 3H-1,2,3-benzodioxazepine

3H-1,2,3-benzodioxazepine (PubChem CID 87578240) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 3H-1,2,3-benzodioxazepine.

Molecular Properties

Compound Name3H-1,2,3-benzodioxazepine
PubChem CID87578240
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name3H-1,2,3-benzodioxazepine
SMILESc1ccc2oo[nH]ccc2c1
InChIInChI=1S/C8H7NO2/c1-2-4-8-7(3-1)5-6-9-11-10-8/h1-6,9H
InChIKeyNKXDXFNZBILXQE-UHFFFAOYSA-N
XLogP2.48
TPSA42.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-1,2,3-benzodioxazepine?
The IUPAC name of 3H-1,2,3-benzodioxazepine (CID 87578240) is 3H-1,2,3-benzodioxazepine.
What is the SMILES notation for 3H-1,2,3-benzodioxazepine?
The canonical SMILES for 3H-1,2,3-benzodioxazepine is c1ccc2oo[nH]ccc2c1.
What is the InChIKey of 3H-1,2,3-benzodioxazepine?
The InChIKey is NKXDXFNZBILXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-2-4-8-7(3-1)5-6-9-11-10-8/h1-6,9H.
What are the key properties of 3H-1,2,3-benzodioxazepine?
3H-1,2,3-benzodioxazepine has a molecular weight of 149.15 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,3-benzodioxazepine is sourced from PubChem (CID 87578240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).