1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one

C12H14BrClO2 — CID 83226422

IUPAC1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
SMILESCCCOC(C(C)=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H14BrClO2/c1-3-6-16-12(8(2)15)10-7-9(14)4-5-11(10)13/h4-5,7,12H,3,6H2,1-2H3
InChIKeyKSNKZUHZAGUZCU-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.16
Rot. Bonds5

About 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one

1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one (PubChem CID 83226422) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
PubChem CID83226422
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
SMILESCCCOC(C(C)=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C12H14BrClO2/c1-3-6-16-12(8(2)15)10-7-9(14)4-5-11(10)13/h4-5,7,12H,3,6H2,1-2H3
InChIKeyKSNKZUHZAGUZCU-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-1-propoxypropan-2-one
CID 83225965
1-(2-bromo-4-chlorophenyl)-1-ethoxypropan-2-one
CID 83225478
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
1-(2,4-dichlorophenyl)-1-ethoxypropan-2-one
CID 83226646
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
1-(2-bromo-4-chlorophenyl)-1-methoxypropan-2-one
CID 83224628
(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
2-(4-bromo-3-fluorophenyl)-2-propoxyacetic acid
CID 83224609
1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one
CID 83225100
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
ethyl 2-(2-bromo-5-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 66156658

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one (CID 83226422) is 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one is CCCOC(C(C)=O)c1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one?
The InChIKey is KSNKZUHZAGUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-3-6-16-12(8(2)15)10-7-9(14)4-5-11(10)13/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one?
1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one has a molecular weight of 305.60 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one is sourced from PubChem (CID 83226422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).