4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one

C10H8BrClO2 — CID 70250695

IUPAC4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1c2cc(Cl)ccc2OCCC1Br
InChIInChI=1S/C10H8BrClO2/c11-8-3-4-14-9-2-1-6(12)5-7(9)10(8)13/h1-2,5,8H,3-4H2
InChIKeyAFMNGGVLBIRJPP-UHFFFAOYSA-N
MW275.53 g/mol
LogP3.07
Rot. Bonds

About 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one

4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 70250695) has the molecular formula C10H8BrClO2 and a molecular weight of 275.53 g/mol. Its IUPAC name is 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID70250695
Molecular FormulaC10H8BrClO2
Molecular Weight275.53 g/mol
Exact Mass273.94
IUPAC Name4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1c2cc(Cl)ccc2OCCC1Br
InChIInChI=1S/C10H8BrClO2/c11-8-3-4-14-9-2-1-6(12)5-7(9)10(8)13/h1-2,5,8H,3-4H2
InChIKeyAFMNGGVLBIRJPP-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one (CID 70250695) is 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one is O=C1c2cc(Cl)ccc2OCCC1Br.
What is the InChIKey of 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is AFMNGGVLBIRJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO2/c11-8-3-4-14-9-2-1-6(12)5-7(9)10(8)13/h1-2,5,8H,3-4H2.
What are the key properties of 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one?
4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 275.53 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 70250695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).