2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol

C9H11NO2 — CID 86769190

IUPAC2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol
SMILESOC1COc2ccccc2CN1
InChIInChI=1S/C9H11NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4,9-11H,5-6H2
InChIKeyAYCVTOYVIYOIHC-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.49
Rot. Bonds

About 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol

2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol (PubChem CID 86769190) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol
PubChem CID86769190
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol
SMILESOC1COc2ccccc2CN1
InChIInChI=1S/C9H11NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4,9-11H,5-6H2
InChIKeyAYCVTOYVIYOIHC-UHFFFAOYSA-N
XLogP0.49
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 75480508
3,4,5,6-tetrahydro-2H-1-benzoxocin-3-ol
CID 14339272
3,4-dihydro-2H-1,3-benzoxazine;hydrochloride
CID 137347673
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
2,5-dioxa-13,16,19-triazatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene
CID 15810165
2,3-dihydro-1-benzofuran-3-ol
CID 585896
2-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,3-benzoxazine
CID 130224885
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
2,14-dioxa-6,18-diazatricyclo[18.4.0.08,13]tetracosa-1(24),8,10,12,20,22-hexaene
CID 10592252
2,3-dihydro-1,2-benzoxazole
CID 18782711
(3R,5R)-5-[3-(3,4-dihydro-2H-chromen-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912368
N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol (CID 86769190) is 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol is OC1COc2ccccc2CN1.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol?
The InChIKey is AYCVTOYVIYOIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9-6-12-8-4-2-1-3-7(8)5-10-9/h1-4,9-11H,5-6H2.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol?
2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol has a molecular weight of 165.19 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,4-benzoxazepin-3-ol is sourced from PubChem (CID 86769190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).