2-[bromo-(2,4-dimethylphenyl)methyl]oxolane

C13H17BrO — CID 61097286

IUPAC2-[bromo-(2,4-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(C(Br)C2CCCO2)c(C)c1
InChIInChI=1S/C13H17BrO/c1-9-5-6-11(10(2)8-9)13(14)12-4-3-7-15-12/h5-6,8,12-13H,3-4,7H2,1-2H3
InChIKeyGRLVEOMLDQIIRE-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.92
Rot. Bonds2

About 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane

2-[bromo-(2,4-dimethylphenyl)methyl]oxolane (PubChem CID 61097286) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name2-[bromo-(2,4-dimethylphenyl)methyl]oxolane
PubChem CID61097286
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-[bromo-(2,4-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(C(Br)C2CCCO2)c(C)c1
InChIInChI=1S/C13H17BrO/c1-9-5-6-11(10(2)8-9)13(14)12-4-3-7-15-12/h5-6,8,12-13H,3-4,7H2,1-2H3
InChIKeyGRLVEOMLDQIIRE-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
CID 61098086
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
CID 115484912
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]oxane
CID 55057373
1-(2,4-dimethylphenyl)-2-(oxolan-2-yl)ethanamine
CID 62800857
1-[bromo-(2-methylcyclopentyl)methyl]-2,4-dimethylbenzene
CID 107182184
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
2-[bromo-(4-propan-2-ylphenyl)methyl]oxolane
CID 61098410
1-(2,4-dimethylphenyl)-4-(oxolan-2-yl)butan-1-ol
CID 65161655
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]oxolane
CID 65157773
2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
CID 103304168
2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane
CID 81431949
2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane
CID 175706057

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane?
The IUPAC name of 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane (CID 61097286) is 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane is Cc1ccc(C(Br)C2CCCO2)c(C)c1.
What is the InChIKey of 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane?
The InChIKey is GRLVEOMLDQIIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-9-5-6-11(10(2)8-9)13(14)12-4-3-7-15-12/h5-6,8,12-13H,3-4,7H2,1-2H3.
What are the key properties of 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane?
2-[bromo-(2,4-dimethylphenyl)methyl]oxolane has a molecular weight of 269.18 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 61097286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).