6-bromo-2,5-dihydro-1-benzoxepine

C10H9BrO — CID 144743113

IUPAC6-bromo-2,5-dihydro-1-benzoxepine
SMILESBrc1cccc2c1CC=CCO2
InChIInChI=1S/C10H9BrO/c11-9-5-3-6-10-8(9)4-1-2-7-12-10/h1-3,5-6H,4,7H2
InChIKeyAGYVGTVTNRPRKF-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.94
Rot. Bonds

About 6-bromo-2,5-dihydro-1-benzoxepine

6-bromo-2,5-dihydro-1-benzoxepine (PubChem CID 144743113) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is 6-bromo-2,5-dihydro-1-benzoxepine.

Molecular Properties

Compound Name6-bromo-2,5-dihydro-1-benzoxepine
PubChem CID144743113
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name6-bromo-2,5-dihydro-1-benzoxepine
SMILESBrc1cccc2c1CC=CCO2
InChIInChI=1S/C10H9BrO/c11-9-5-3-6-10-8(9)4-1-2-7-12-10/h1-3,5-6H,4,7H2
InChIKeyAGYVGTVTNRPRKF-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydro-1-benzoxepin-6-ol
CID 155707821
9-bromo-2,5-dihydro-1-benzoxepine
CID 172833954
5-bromo-3,4-dihydro-2H-chromene
CID 22009964
8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,10,14,16-heptaene
CID 174046531
6-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
CID 122156732
6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine
CID 171417570
bromobenzene;2H-chromene
CID 174449384
1-bromo-9H-xanthene;9H-xanthene
CID 174712211
1,9-dibromo-10H-phenoxazine
CID 155929141
2H-chromene;propane
CID 160650237
9-bromo-1,2-dihydrobenzo[e][1]benzofuran
CID 171477282
(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine
CID 10560122

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,5-dihydro-1-benzoxepine?
The IUPAC name of 6-bromo-2,5-dihydro-1-benzoxepine (CID 144743113) is 6-bromo-2,5-dihydro-1-benzoxepine.
What is the SMILES notation for 6-bromo-2,5-dihydro-1-benzoxepine?
The canonical SMILES for 6-bromo-2,5-dihydro-1-benzoxepine is Brc1cccc2c1CC=CCO2.
What is the InChIKey of 6-bromo-2,5-dihydro-1-benzoxepine?
The InChIKey is AGYVGTVTNRPRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c11-9-5-3-6-10-8(9)4-1-2-7-12-10/h1-3,5-6H,4,7H2.
What are the key properties of 6-bromo-2,5-dihydro-1-benzoxepine?
6-bromo-2,5-dihydro-1-benzoxepine has a molecular weight of 225.09 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,5-dihydro-1-benzoxepine is sourced from PubChem (CID 144743113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).