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

C9H10BrNO — CID 53212901

IUPAC7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESBrc1ccc2c(c1)CNCCO2
InChIInChI=1S/C9H10BrNO/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2
InChIKeyHGCKDXTZHNPNKK-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.93
Rot. Bonds

About 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 53212901) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID53212901
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESBrc1ccc2c(c1)CNCCO2
InChIInChI=1S/C9H10BrNO/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2
InChIKeyHGCKDXTZHNPNKK-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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 53212901) is 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine is Brc1ccc2c(c1)CNCCO2.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is HGCKDXTZHNPNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11H,3-4,6H2.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-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 7-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 53212901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).