6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride

C9H11BrClNO — CID 155970882

IUPAC6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride
SMILESBrc1cccc2c1COCCN2.Cl
InChIInChI=1S/C9H10BrNO.ClH/c10-8-2-1-3-9-7(8)6-12-5-4-11-9;/h1-3,11H,4-6H2;1H
InChIKeyJYCCMGRDBSLUEB-UHFFFAOYSA-N
MW264.55 g/mol
LogP2.81
Rot. Bonds

About 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride

6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride (PubChem CID 155970882) has the molecular formula C9H11BrClNO and a molecular weight of 264.55 g/mol. Its IUPAC name is 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride
PubChem CID155970882
Molecular FormulaC9H11BrClNO
Molecular Weight264.55 g/mol
Exact Mass262.97
IUPAC Name6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride
SMILESBrc1cccc2c1COCCN2.Cl
InChIInChI=1S/C9H10BrNO.ClH/c10-8-2-1-3-9-7(8)6-12-5-4-11-9;/h1-3,11H,4-6H2;1H
InChIKeyJYCCMGRDBSLUEB-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride?
The IUPAC name of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride (CID 155970882) is 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride.
What is the SMILES notation for 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride?
The canonical SMILES for 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride is Brc1cccc2c1COCCN2.Cl.
What is the InChIKey of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride?
The InChIKey is JYCCMGRDBSLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO.ClH/c10-8-2-1-3-9-7(8)6-12-5-4-11-9;/h1-3,11H,4-6H2;1H.
What are the key properties of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride?
6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride has a molecular weight of 264.55 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine;hydrochloride is sourced from PubChem (CID 155970882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).