2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane

C13H17BrO2 — CID 61098086

IUPAC2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
SMILESCOc1ccc(C(Br)C2CCCO2)c(C)c1
InChIInChI=1S/C13H17BrO2/c1-9-8-10(15-2)5-6-11(9)13(14)12-4-3-7-16-12/h5-6,8,12-13H,3-4,7H2,1-2H3
InChIKeyZIZDDLNAVQVBJY-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.62
Rot. Bonds3

About 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane

2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane (PubChem CID 61098086) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane.

Molecular Properties

Compound Name2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
PubChem CID61098086
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
SMILESCOc1ccc(C(Br)C2CCCO2)c(C)c1
InChIInChI=1S/C13H17BrO2/c1-9-8-10(15-2)5-6-11(9)13(14)12-4-3-7-16-12/h5-6,8,12-13H,3-4,7H2,1-2H3
InChIKeyZIZDDLNAVQVBJY-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(2,4-dimethylphenyl)methyl]oxolane
CID 61097286
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
CID 65158018
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
1-(1,4-dioxan-2-yl)-1-(4-methoxy-2-methylphenyl)-N-methylmethanamine
CID 62800106
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
CID 55057373
2-bromo-1-[bromo(cyclobutyl)methyl]-4-methoxybenzene
CID 63443524

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane?
The IUPAC name of 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane (CID 61098086) is 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane.
What is the SMILES notation for 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane?
The canonical SMILES for 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane is COc1ccc(C(Br)C2CCCO2)c(C)c1.
What is the InChIKey of 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane?
The InChIKey is ZIZDDLNAVQVBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-9-8-10(15-2)5-6-11(9)13(14)12-4-3-7-16-12/h5-6,8,12-13H,3-4,7H2,1-2H3.
What are the key properties of 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane?
2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane has a molecular weight of 285.18 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane is sourced from PubChem (CID 61098086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).