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

C9H11BrClNO — CID 91885140

IUPAC8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESBrc1ccc2c(c1)OCCNC2.Cl
InChIInChI=1S/C9H10BrNO.ClH/c10-8-2-1-7-6-11-3-4-12-9(7)5-8;/h1-2,5,11H,3-4,6H2;1H
InChIKeyTXPKPBMYEYKMHU-UHFFFAOYSA-N
MW264.55 g/mol
LogP2.35
Rot. Bonds

About 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (PubChem CID 91885140) has the molecular formula C9H11BrClNO and a molecular weight of 264.55 g/mol. Its IUPAC name is 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
PubChem CID91885140
Molecular FormulaC9H11BrClNO
Molecular Weight264.55 g/mol
Exact Mass262.97
IUPAC Name8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESBrc1ccc2c(c1)OCCNC2.Cl
InChIInChI=1S/C9H10BrNO.ClH/c10-8-2-1-7-6-11-3-4-12-9(7)5-8;/h1-2,5,11H,3-4,6H2;1H
InChIKeyTXPKPBMYEYKMHU-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,5-Tetrahydro-1,4-benzoxazepine
CID 21882775
N-(5-bromo-2-isobutoxybenzyl)-2-methyl-2-propanamine hydrochloride
CID 2980736
2-{[2-(Benzyloxy)-5-bromobenzyl]amino}ethanol hydrochloride
CID 2951112
2-{[2-(Allyloxy)-5-bromobenzyl]amino}-2-methyl-1-propanol hydrochloride
CID 2959669
N-[2-(allyloxy)-5-bromobenzyl]-2-methyl-2-propanamine hydrochloride
CID 6461894
N-(5-bromo-2-ethoxybenzyl)-3-ethoxy-1-propanamine hydrochloride
CID 2968489
5-Methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 24271465
N-(2-ethoxybenzyl)-2-methoxyethanamine hydrochloride
CID 6461026
CID 2983409
CID 2983409
2-{[2-(Allyloxy)-5-bromobenzyl]amino}ethanol hydrochloride
CID 2988300
N-[2-(allyloxy)-5-bromobenzyl]-3-(4-morpholinyl)-1-propanamine dihydrochloride
CID 11979295
7-Bromospiro[chromene-2,4'-piperidine]
CID 82045795

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (CID 91885140) is 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is Brc1ccc2c(c1)OCCNC2.Cl.
What is the InChIKey of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is TXPKPBMYEYKMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO.ClH/c10-8-2-1-7-6-11-3-4-12-9(7)5-8;/h1-2,5,11H,3-4,6H2;1H.
What are the key properties of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 264.55 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 91885140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).