1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one

C13H15BrO3 — CID 24727811

IUPAC1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
SMILESO=C(CCC1OCCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO3/c14-11-4-1-3-10(9-11)12(15)5-6-13-16-7-2-8-17-13/h1,3-4,9,13H,2,5-8H2
InChIKeyNCLLIUUWESDHTC-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one

1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one (PubChem CID 24727811) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
PubChem CID24727811
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
SMILESO=C(CCC1OCCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO3/c14-11-4-1-3-10(9-11)12(15)5-6-13-16-7-2-8-17-13/h1,3-4,9,13H,2,5-8H2
InChIKeyNCLLIUUWESDHTC-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-dioxolan-2-yl)-1-(3-fluorophenyl)propan-1-one
CID 2758695
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(2,6-dichlorophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727960
[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2378983
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
1-(3-bromophenyl)-3-[cyclobutylmethyl(methyl)amino]propan-1-one
CID 62862239
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)-2-cyclopentylsulfinylethanone
CID 64639173
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one (CID 24727811) is 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one is O=C(CCC1OCCCO1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one?
The InChIKey is NCLLIUUWESDHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c14-11-4-1-3-10(9-11)12(15)5-6-13-16-7-2-8-17-13/h1,3-4,9,13H,2,5-8H2.
What are the key properties of 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one?
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one has a molecular weight of 299.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one is sourced from PubChem (CID 24727811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).