2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane

C13H16BrClO3 — CID 61084782

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
SMILESCOc1cc(Br)c(C(Cl)C2CCCO2)cc1OC
InChIInChI=1S/C13H16BrClO3/c1-16-11-6-8(9(14)7-12(11)17-2)13(15)10-4-3-5-18-10/h6-7,10,13H,3-5H2,1-2H3
InChIKeyHWNQWBQYDSYKQS-UHFFFAOYSA-N
MW335.63 g/mol
LogP3.93
Rot. Bonds4

About 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane

2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane (PubChem CID 61084782) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
PubChem CID61084782
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
SMILESCOc1cc(Br)c(C(Cl)C2CCCO2)cc1OC
InChIInChI=1S/C13H16BrClO3/c1-16-11-6-8(9(14)7-12(11)17-2)13(15)10-4-3-5-18-10/h6-7,10,13H,3-5H2,1-2H3
InChIKeyHWNQWBQYDSYKQS-UHFFFAOYSA-N
XLogP3.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 62213531
6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55047759
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
2-[chloro-(2,5-dibromophenyl)methyl]oxane
CID 63429560
4-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]-2-methyloxolane
CID 114826841
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156118
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
CID 63432125
(2-bromo-4,5-dimethoxyphenyl)-cyclohexylmethanamine
CID 43118233
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
1-(2-bromo-4,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 63953532

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane (CID 61084782) is 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane is COc1cc(Br)c(C(Cl)C2CCCO2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane?
The InChIKey is HWNQWBQYDSYKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-16-11-6-8(9(14)7-12(11)17-2)13(15)10-4-3-5-18-10/h6-7,10,13H,3-5H2,1-2H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane?
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane has a molecular weight of 335.63 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane is sourced from PubChem (CID 61084782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).