6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one

C11H9BrO2 — CID 11543372

IUPAC6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OCC2C1C2c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO2/c12-7-3-1-6(2-4-7)9-8-5-14-11(13)10(8)9/h1-4,8-10H,5H2
InChIKeyKYVHMUJCFYJABT-UHFFFAOYSA-N
MW253.09 g/mol
LogP2.34
Rot. Bonds1

About 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one

6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11543372) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11543372
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OCC2C1C2c1ccc(Br)cc1
InChIInChI=1S/C11H9BrO2/c12-7-3-1-6(2-4-7)9-8-5-14-11(13)10(8)9/h1-4,8-10H,5H2
InChIKeyKYVHMUJCFYJABT-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamic acid
CID 69422143
4-(4-bromophenyl)-1,3-dioxolan-2-one
CID 66961495
benzyl N-[4-[(1S,5R,6R)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]phenyl]carbamate
CID 58978058
(3S,3aS,7aR)-3-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 101352889
(1R,2R,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124639177
(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 101060813
(2S,6R)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 12006893
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124604928
(2R,4aS,7R,7aS)-2-(4-bromophenyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 139205509
(5S)-5-(4-bromophenyl)morpholin-3-one
CID 124583230
3-amino-5-(4-bromophenyl)oxolan-2-one
CID 82159789
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 11543372) is 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one is O=C1OCC2C1C2c1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is KYVHMUJCFYJABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c12-7-3-1-6(2-4-7)9-8-5-14-11(13)10(8)9/h1-4,8-10H,5H2.
What are the key properties of 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one?
6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 253.09 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11543372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).