(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one

C10H9BrO2 — CID 51669155

IUPAC(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1c2ccccc2OCC[C@@H]1Br
InChIInChI=1S/C10H9BrO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyJSTNDGPFXJMQPV-QMMMGPOBSA-N
MW241.08 g/mol
LogP2.42
Rot. Bonds

About (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one

(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 51669155) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID51669155
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1c2ccccc2OCC[C@@H]1Br
InChIInChI=1S/C10H9BrO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyJSTNDGPFXJMQPV-QMMMGPOBSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 70250695
3-cyclopropyl-2,3-dihydrochromen-4-one
CID 69056913
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
4-(6-methyl-3-pyridinyl)-3,4-dihydro-2H-1-benzoxepin-5-one
CID 58157088
2-amino-N-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110478824
(3S)-3-phenyl-2,3-dihydrochromen-4-one
CID 6928388
3-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57186431
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
4-bromo-5-hydroxy-3,4-dihydro-2H-pyrano[3,2-b]pyridin-5-ium
CID 59397359
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303

Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one (CID 51669155) is (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one is O=C1c2ccccc2OCC[C@@H]1Br.
What is the InChIKey of (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is JSTNDGPFXJMQPV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-8-5-6-13-9-4-2-1-3-7(9)10(8)12/h1-4,8H,5-6H2/t8-/m0/s1.
What are the key properties of (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one?
(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 241.08 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 51669155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).