1-(3-bromophenyl)-3-ethoxypentan-2-one

C13H17BrO2 — CID 116707451

IUPAC1-(3-bromophenyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-3-13(16-4-2)12(15)9-10-6-5-7-11(14)8-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyNXKKOWZMRMLHFB-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.38
Rot. Bonds6

About 1-(3-bromophenyl)-3-ethoxypentan-2-one

1-(3-bromophenyl)-3-ethoxypentan-2-one (PubChem CID 116707451) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-ethoxypentan-2-one
PubChem CID116707451
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(3-bromophenyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-3-13(16-4-2)12(15)9-10-6-5-7-11(14)8-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyNXKKOWZMRMLHFB-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(+/-)-1-(5-Bromo-2,4-difluorophenyl)-2-(but-3-en-2-yloxy)ethanone
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Ethyl 2-(3-bromophenyl)-2-fluoropropanoate
CID 105426651
(3-Bromo-2-fluorophenyl)-(oxolan-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-ethoxypentan-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-ethoxypentan-2-one (CID 116707451) is 1-(3-bromophenyl)-3-ethoxypentan-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-ethoxypentan-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-ethoxypentan-2-one is CCOC(CC)C(=O)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-ethoxypentan-2-one?
The InChIKey is NXKKOWZMRMLHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-13(16-4-2)12(15)9-10-6-5-7-11(14)8-10/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-ethoxypentan-2-one?
1-(3-bromophenyl)-3-ethoxypentan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-ethoxypentan-2-one is sourced from PubChem (CID 116707451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).