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

C9H10BrNO — CID 70700867

IUPAC8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESBrc1ccc2c(c1)OCCNC2
InChIInChI=1S/C9H10BrNO/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11H,3-4,6H2
InChIKeyMPNXHSHDIGSPKY-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.93
Rot. Bonds

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

8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 70700867) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID70700867
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESBrc1ccc2c(c1)OCCNC2
InChIInChI=1S/C9H10BrNO/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11H,3-4,6H2
InChIKeyMPNXHSHDIGSPKY-UHFFFAOYSA-N
XLogP1.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5-Tetrahydro-1,4-benzoxazepine
CID 21882775
N-(5-bromo-2-isobutoxybenzyl)-2-methyl-2-propanamine hydrochloride
CID 2980736
N-[2-(benzyloxy)-5-bromobenzyl]-N-(3-ethoxypropyl)amine
CID 1814803
N-(5-bromo-2-ethoxybenzyl)-2-(morpholin-4-yl)ethanamine
CID 1817944
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-(5-bromo-2-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)amine
CID 2959603
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
N-(5-bromo-2-ethoxybenzyl)-N-(4-piperidinylmethyl)amine
CID 16004243

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 70700867) is 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine is Brc1ccc2c(c1)OCCNC2.
What is the InChIKey of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is MPNXHSHDIGSPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11H,3-4,6H2.
What are the key properties of 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 228.09 g/mol, XLogP of 1.93, 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 is sourced from PubChem (CID 70700867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).