2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone

C12H13BrO3 — CID 62803295

IUPAC2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1COCCO1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-2-9(6-10)7-11(14)12-8-15-4-5-16-12/h1-3,6,12H,4-5,7-8H2
InChIKeyBIKHMDYMELVCFG-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.98
Rot. Bonds3

About 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone

2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone (PubChem CID 62803295) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone
PubChem CID62803295
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone
SMILESO=C(Cc1cccc(Br)c1)C1COCCO1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-2-9(6-10)7-11(14)12-8-15-4-5-16-12/h1-3,6,12H,4-5,7-8H2
InChIKeyBIKHMDYMELVCFG-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromofuran-3-yl)-1-(1,4-dioxan-2-yl)ethanone
CID 131107631
2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79962669
2-(3,4-dimethoxyphenyl)-1-(1,4-dioxan-2-yl)ethanone
CID 62805451
1-(1,4-dioxan-2-yl)-2-thiophen-3-ylethanone
CID 62805450
2-(5-bromo-2-pyridinyl)-1-(1,4-dioxan-2-yl)ethanone
CID 115801104
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone
CID 79086679
1-(1,4-dioxan-2-yl)-2-thiophen-2-ylethanone
CID 62805632
2-(3-bromophenyl)-N-[2-(oxiran-2-yl)ethyl]acetamide
CID 87093259
2-(3-bromophenyl)acetate
CID 3608673
2-(3-bromophenyl)-1-[4-(propylamino)oxolan-3-yl]ethanone
CID 116587837
2-(3-bromophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 65408731
bromo 2-(3-bromophenyl)acetate
CID 174910278

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone (CID 62803295) is 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone is O=C(Cc1cccc(Br)c1)C1COCCO1.
What is the InChIKey of 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone?
The InChIKey is BIKHMDYMELVCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-10-3-1-2-9(6-10)7-11(14)12-8-15-4-5-16-12/h1-3,6,12H,4-5,7-8H2.
What are the key properties of 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone?
2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone has a molecular weight of 285.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1,4-dioxan-2-yl)ethanone is sourced from PubChem (CID 62803295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).