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

C9H10BrNO — CID 70983838

IUPAC6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESBrc1cccc2c1COCCN2
InChIInChI=1S/C9H10BrNO/c10-8-2-1-3-9-7(8)6-12-5-4-11-9/h1-3,11H,4-6H2
InChIKeyRDHYOPABSDSVEL-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.39
Rot. Bonds

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

6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 70983838) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID70983838
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESBrc1cccc2c1COCCN2
InChIInChI=1S/C9H10BrNO/c10-8-2-1-3-9-7(8)6-12-5-4-11-9/h1-3,11H,4-6H2
InChIKeyRDHYOPABSDSVEL-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
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?
The IUPAC name of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 70983838) is 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine is Brc1cccc2c1COCCN2.
What is the InChIKey of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is RDHYOPABSDSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-8-2-1-3-9-7(8)6-12-5-4-11-9/h1-3,11H,4-6H2.
What are the key properties of 6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine?
6-bromo-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 228.09 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 70983838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).