1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one

C12H13BrO3 — CID 90923108

IUPAC1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
SMILESO=C(Cc1ccc(Br)cc1)CC1OCCO1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-9(2-4-10)7-11(14)8-12-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyNRXSZAKDBPOHEP-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.32
Rot. Bonds4

About 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one

1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one (PubChem CID 90923108) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
PubChem CID90923108
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
SMILESO=C(Cc1ccc(Br)cc1)CC1OCCO1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-9(2-4-10)7-11(14)8-12-15-5-6-16-12/h1-4,12H,5-8H2
InChIKeyNRXSZAKDBPOHEP-UHFFFAOYSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one
CID 103543700
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
1-(4-bromophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 66570596
2-[2-(4-bromophenyl)ethyl]-1,3-dioxolane
CID 118022362
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
1,3-bis(4-bromophenyl)propan-2-one;1-bromo-4-[3-(4-bromophenyl)propyl]benzene
CID 157299042
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
1-(4-bromophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
CID 115414660
2-[(4-bromophenyl)methyl]-1,3-dioxane
CID 67156103
1-(1,3-dioxolan-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 103543638
1-(2,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543640

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one (CID 90923108) is 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one is O=C(Cc1ccc(Br)cc1)CC1OCCO1.
What is the InChIKey of 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
The InChIKey is NRXSZAKDBPOHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-10-3-1-9(2-4-10)7-11(14)8-12-15-5-6-16-12/h1-4,12H,5-8H2.
What are the key properties of 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one has a molecular weight of 285.14 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one is sourced from PubChem (CID 90923108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).