4-(2-bromophenoxy)pentan-2-one

C11H13BrO2 — CID 64698957

IUPAC4-(2-bromophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1ccccc1Br
InChIInChI=1S/C11H13BrO2/c1-8(13)7-9(2)14-11-6-4-3-5-10(11)12/h3-6,9H,7H2,1-2H3
InChIKeyALUDGRLMAPGCQE-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.20
Rot. Bonds4

About 4-(2-bromophenoxy)pentan-2-one

4-(2-bromophenoxy)pentan-2-one (PubChem CID 64698957) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-(2-bromophenoxy)pentan-2-one.

Molecular Properties

Compound Name4-(2-bromophenoxy)pentan-2-one
PubChem CID64698957
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name4-(2-bromophenoxy)pentan-2-one
SMILESCC(=O)CC(C)Oc1ccccc1Br
InChIInChI=1S/C11H13BrO2/c1-8(13)7-9(2)14-11-6-4-3-5-10(11)12/h3-6,9H,7H2,1-2H3
InChIKeyALUDGRLMAPGCQE-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
3-(2-bromophenoxy)butanethioamide
CID 82093583
4-(2-bromo-4-methylphenoxy)pentan-2-one
CID 64699329
4-(2-ethoxyphenoxy)pentan-2-one
CID 64698334
4-[2-(hydroxymethyl)phenoxy]pentan-2-one
CID 64697349
N-[2-(4-oxopentan-2-yloxy)phenyl]acetamide
CID 64698163
3-amino-N-[2-(2-bromophenoxy)propyl]butanamide;hydrochloride
CID 119804713
(2-bromophenyl) 3-methylbutanoate
CID 121271794
(2S)-2-amino-N-[2-(2-bromophenoxy)propyl]-3-phenylpropanamide
CID 119335617
3-amino-N-[2-(2-bromophenoxy)propyl]-3-phenylpropanamide
CID 119952093
2-(2-bromophenoxy)butanoic acid
CID 18786119
3-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119221619

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)pentan-2-one?
The IUPAC name of 4-(2-bromophenoxy)pentan-2-one (CID 64698957) is 4-(2-bromophenoxy)pentan-2-one.
What is the SMILES notation for 4-(2-bromophenoxy)pentan-2-one?
The canonical SMILES for 4-(2-bromophenoxy)pentan-2-one is CC(=O)CC(C)Oc1ccccc1Br.
What is the InChIKey of 4-(2-bromophenoxy)pentan-2-one?
The InChIKey is ALUDGRLMAPGCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(13)7-9(2)14-11-6-4-3-5-10(11)12/h3-6,9H,7H2,1-2H3.
What are the key properties of 4-(2-bromophenoxy)pentan-2-one?
4-(2-bromophenoxy)pentan-2-one has a molecular weight of 257.13 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)pentan-2-one is sourced from PubChem (CID 64698957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).