2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane

C12H13BrO4 — CID 155128506

IUPAC2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane
SMILESBrc1c(OC[C@H]2CO2)cccc1C1OCCO1
InChIInChI=1S/C12H13BrO4/c13-11-9(12-14-4-5-15-12)2-1-3-10(11)17-7-8-6-16-8/h1-3,8,12H,4-7H2/t8-/m1/s1
InChIKeyJLDIKJVIKBGUSA-MRVPVSSYSA-N
MW301.14 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane

2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane (PubChem CID 155128506) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane
PubChem CID155128506
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane
SMILESBrc1c(OC[C@H]2CO2)cccc1C1OCCO1
InChIInChI=1S/C12H13BrO4/c13-11-9(12-14-4-5-15-12)2-1-3-10(11)17-7-8-6-16-8/h1-3,8,12H,4-7H2/t8-/m1/s1
InChIKeyJLDIKJVIKBGUSA-MRVPVSSYSA-N
XLogP2.27
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-3-ethoxyphenyl)-1,3-dioxolane
CID 66692910
2-[(8-bromonaphthalen-1-yl)oxymethyl]oxirane
CID 139750661
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
2-[[2-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134322112
2,3-dimethyl-7-(oxiran-2-ylmethoxy)-2,3-dihydro-1-benzofuran
CID 58590252
2-[(1,2-dimethyl-2,3-dihydro-1H-inden-4-yl)oxymethyl]oxirane
CID 58590244
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
oxirane;5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 86748747

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane?
The IUPAC name of 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane (CID 155128506) is 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane is Brc1c(OC[C@H]2CO2)cccc1C1OCCO1.
What is the InChIKey of 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane?
The InChIKey is JLDIKJVIKBGUSA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrO4/c13-11-9(12-14-4-5-15-12)2-1-3-10(11)17-7-8-6-16-8/h1-3,8,12H,4-7H2/t8-/m1/s1.
What are the key properties of 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane?
2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane has a molecular weight of 301.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-[[(2R)-oxiran-2-yl]methoxy]phenyl]-1,3-dioxolane is sourced from PubChem (CID 155128506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).