4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

C10H11NO2 — CID 21271563

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2ccccc2C1=O
InChIInChI=1S/C10H11NO2/c1-11-6-7-13-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3
InChIKeyYDFNPOQOLKMNAR-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.15
Rot. Bonds

About 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 21271563) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID21271563
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCN1CCOc2ccccc2C1=O
InChIInChI=1S/C10H11NO2/c1-11-6-7-13-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3
InChIKeyYDFNPOQOLKMNAR-UHFFFAOYSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 21271563) is 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is CN1CCOc2ccccc2C1=O.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YDFNPOQOLKMNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-11-6-7-13-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 177.20 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 21271563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).