11bH-[1]benzoxepino[5,4-b][1,4]oxazine

C12H9NO2 — CID 54039407

IUPAC11bH-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESC1=COC2C(=N1)C=COc1ccccc12
InChIInChI=1S/C12H9NO2/c1-2-4-11-9(3-1)12-10(5-7-14-11)13-6-8-15-12/h1-8,12H
InChIKeyLLGYTKNMYXYQJD-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.58
Rot. Bonds

About 11bH-[1]benzoxepino[5,4-b][1,4]oxazine

11bH-[1]benzoxepino[5,4-b][1,4]oxazine (PubChem CID 54039407) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 11bH-[1]benzoxepino[5,4-b][1,4]oxazine.

Molecular Properties

Compound Name11bH-[1]benzoxepino[5,4-b][1,4]oxazine
PubChem CID54039407
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name11bH-[1]benzoxepino[5,4-b][1,4]oxazine
SMILESC1=COC2C(=N1)C=COc1ccccc12
InChIInChI=1S/C12H9NO2/c1-2-4-11-9(3-1)12-10(5-7-14-11)13-6-8-15-12/h1-8,12H
InChIKeyLLGYTKNMYXYQJD-UHFFFAOYSA-N
XLogP2.58
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11bH-[1]benzoxepino[5,4-b][1,4]oxazine?
The IUPAC name of 11bH-[1]benzoxepino[5,4-b][1,4]oxazine (CID 54039407) is 11bH-[1]benzoxepino[5,4-b][1,4]oxazine.
What is the SMILES notation for 11bH-[1]benzoxepino[5,4-b][1,4]oxazine?
The canonical SMILES for 11bH-[1]benzoxepino[5,4-b][1,4]oxazine is C1=COC2C(=N1)C=COc1ccccc12.
What is the InChIKey of 11bH-[1]benzoxepino[5,4-b][1,4]oxazine?
The InChIKey is LLGYTKNMYXYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-2-4-11-9(3-1)12-10(5-7-14-11)13-6-8-15-12/h1-8,12H.
What are the key properties of 11bH-[1]benzoxepino[5,4-b][1,4]oxazine?
11bH-[1]benzoxepino[5,4-b][1,4]oxazine has a molecular weight of 199.21 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11bH-[1]benzoxepino[5,4-b][1,4]oxazine is sourced from PubChem (CID 54039407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).