3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one

C12H12BrClO2 — CID 66366606

IUPAC3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClO2/c1-12(2)10(15)6-11(12)16-9-4-3-7(13)5-8(9)14/h3-5,11H,6H2,1-2H3
InChIKeyZQKFXCCMQXKXCY-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.85
Rot. Bonds2

About 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one

3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one (PubChem CID 66366606) has the molecular formula C12H12BrClO2 and a molecular weight of 303.58 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one
PubChem CID66366606
Molecular FormulaC12H12BrClO2
Molecular Weight303.58 g/mol
Exact Mass301.97
IUPAC Name3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1Oc1ccc(Br)cc1Cl
InChIInChI=1S/C12H12BrClO2/c1-12(2)10(15)6-11(12)16-9-4-3-7(13)5-8(9)14/h3-5,11H,6H2,1-2H3
InChIKeyZQKFXCCMQXKXCY-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one (CID 66366606) is 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one is CC1(C)C(=O)CC1Oc1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one?
The InChIKey is ZQKFXCCMQXKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO2/c1-12(2)10(15)6-11(12)16-9-4-3-7(13)5-8(9)14/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one?
3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one has a molecular weight of 303.58 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenoxy)-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 66366606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).