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

C10H9BrO — CID 172833954

IUPAC9-bromo-2,5-dihydro-1-benzoxepine
SMILESBrc1cccc2c1OCC=CC2
InChIInChI=1S/C10H9BrO/c11-9-6-3-5-8-4-1-2-7-12-10(8)9/h1-3,5-6H,4,7H2
InChIKeyVWYFAVUOAJXRBO-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.94
Rot. Bonds

About 9-bromo-2,5-dihydro-1-benzoxepine

9-bromo-2,5-dihydro-1-benzoxepine (PubChem CID 172833954) has the molecular formula C10H9BrO and a molecular weight of 225.09 g/mol. Its IUPAC name is 9-bromo-2,5-dihydro-1-benzoxepine.

Molecular Properties

Compound Name9-bromo-2,5-dihydro-1-benzoxepine
PubChem CID172833954
Molecular FormulaC10H9BrO
Molecular Weight225.09 g/mol
Exact Mass223.98
IUPAC Name9-bromo-2,5-dihydro-1-benzoxepine
SMILESBrc1cccc2c1OCC=CC2
InChIInChI=1S/C10H9BrO/c11-9-6-3-5-8-4-1-2-7-12-10(8)9/h1-3,5-6H,4,7H2
InChIKeyVWYFAVUOAJXRBO-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

6-bromo-2,5-dihydro-1-benzoxepine
CID 144743113
(3R)-8-bromo-3,4-dihydro-2H-chromen-3-ol
CID 86338137
9-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621992
6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine
CID 171417570
8-bromo-2,2-difluoro-4H-1,3-benzodioxine
CID 70011646
4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene
CID 118155443
(13E)-2,5-dioxatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,13,16,18-heptaene
CID 15416999
1,4-dihydronaphthalene;1,2,3,4-tetrahydronaphthalene
CID 144945752
2,5-dihydro-1-benzoxepin-6-ol
CID 155707821
3-(9-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
CID 84643454
(4R)-8-bromo-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844828
7-bromo-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 86087175

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,5-dihydro-1-benzoxepine?
The IUPAC name of 9-bromo-2,5-dihydro-1-benzoxepine (CID 172833954) is 9-bromo-2,5-dihydro-1-benzoxepine.
What is the SMILES notation for 9-bromo-2,5-dihydro-1-benzoxepine?
The canonical SMILES for 9-bromo-2,5-dihydro-1-benzoxepine is Brc1cccc2c1OCC=CC2.
What is the InChIKey of 9-bromo-2,5-dihydro-1-benzoxepine?
The InChIKey is VWYFAVUOAJXRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c11-9-6-3-5-8-4-1-2-7-12-10(8)9/h1-3,5-6H,4,7H2.
What are the key properties of 9-bromo-2,5-dihydro-1-benzoxepine?
9-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 9-bromo-2,5-dihydro-1-benzoxepine is sourced from PubChem (CID 172833954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).