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

C6H9NO2 — CID 11970430

IUPAC7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one
SMILESCC1=CC(=O)NCCO1
InChIInChI=1S/C6H9NO2/c1-5-4-6(8)7-2-3-9-5/h4H,2-3H2,1H3,(H,7,8)
InChIKeyLQOSMNPESNBCQK-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.04
Rot. Bonds

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

7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one (PubChem CID 11970430) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one.

Molecular Properties

Compound Name7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one
PubChem CID11970430
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one
SMILESCC1=CC(=O)NCCO1
InChIInChI=1S/C6H9NO2/c1-5-4-6(8)7-2-3-9-5/h4H,2-3H2,1H3,(H,7,8)
InChIKeyLQOSMNPESNBCQK-UHFFFAOYSA-N
XLogP0.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
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 ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one?
The IUPAC name of 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one (CID 11970430) is 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one.
What is the SMILES notation for 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one?
The canonical SMILES for 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one is CC1=CC(=O)NCCO1.
What is the InChIKey of 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one?
The InChIKey is LQOSMNPESNBCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5-4-6(8)7-2-3-9-5/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one?
7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one has a molecular weight of 127.14 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,4-dihydro-2H-1,4-oxazepin-5-one is sourced from PubChem (CID 11970430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).