3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one

C9H9NO2 — CID 71421161

IUPAC3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
SMILESO=C1OCCC2=CC=CC=CN12
InChIInChI=1S/C9H9NO2/c11-9-10-6-3-1-2-4-8(10)5-7-12-9/h1-4,6H,5,7H2
InChIKeyQLCNLWUMVKKNJG-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.80
Rot. Bonds

About 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one

3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one (PubChem CID 71421161) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one.

Molecular Properties

Compound Name3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
PubChem CID71421161
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
SMILESO=C1OCCC2=CC=CC=CN12
InChIInChI=1S/C9H9NO2/c11-9-10-6-3-1-2-4-8(10)5-7-12-9/h1-4,6H,5,7H2
InChIKeyQLCNLWUMVKKNJG-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
The IUPAC name of 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one (CID 71421161) is 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one.
What is the SMILES notation for 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
The canonical SMILES for 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one is O=C1OCCC2=CC=CC=CN12.
What is the InChIKey of 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
The InChIKey is QLCNLWUMVKKNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9-10-6-3-1-2-4-8(10)5-7-12-9/h1-4,6H,5,7H2.
What are the key properties of 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one?
3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one has a molecular weight of 163.18 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one is sourced from PubChem (CID 71421161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).