5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one

C6H9NO2 — CID 55288246

IUPAC5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one
SMILESCC1=CC(=O)OCCN1
InChIInChI=1S/C6H9NO2/c1-5-4-6(8)9-3-2-7-5/h4,7H,2-3H2,1H3
InChIKeyPDBXABYMCYHUCK-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.04
Rot. Bonds

About 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one

5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one (PubChem CID 55288246) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one.

Molecular Properties

Compound Name5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one
PubChem CID55288246
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one
SMILESCC1=CC(=O)OCCN1
InChIInChI=1S/C6H9NO2/c1-5-4-6(8)9-3-2-7-5/h4,7H,2-3H2,1H3
InChIKeyPDBXABYMCYHUCK-UHFFFAOYSA-N
XLogP0.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one?
The IUPAC name of 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one (CID 55288246) is 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one.
What is the SMILES notation for 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one?
The canonical SMILES for 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one is CC1=CC(=O)OCCN1.
What is the InChIKey of 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one?
The InChIKey is PDBXABYMCYHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5-4-6(8)9-3-2-7-5/h4,7H,2-3H2,1H3.
What are the key properties of 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one?
5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one has a molecular weight of 127.14 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dihydro-2H-1,4-oxazepin-7-one is sourced from PubChem (CID 55288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).