2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride

C9H12ClNO2 — CID 122164454

IUPAC2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
SMILESCl.Oc1ccc2c(c1)CNCCO2
InChIInChI=1S/C9H11NO2.ClH/c11-8-1-2-9-7(5-8)6-10-3-4-12-9;/h1-2,5,10-11H,3-4,6H2;1H
InChIKeyGBLCUWMRWPEICN-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.30
Rot. Bonds

About 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride

2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride (PubChem CID 122164454) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
PubChem CID122164454
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
SMILESCl.Oc1ccc2c(c1)CNCCO2
InChIInChI=1S/C9H11NO2.ClH/c11-8-1-2-9-7(5-8)6-10-3-4-12-9;/h1-2,5,10-11H,3-4,6H2;1H
InChIKeyGBLCUWMRWPEICN-UHFFFAOYSA-N
XLogP1.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride (CID 122164454) is 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride is Cl.Oc1ccc2c(c1)CNCCO2.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride?
The InChIKey is GBLCUWMRWPEICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c11-8-1-2-9-7(5-8)6-10-3-4-12-9;/h1-2,5,10-11H,3-4,6H2;1H.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride?
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 1.30, 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-7-ol;hydrochloride is sourced from PubChem (CID 122164454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).