2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane

C13H16BrClO — CID 115484912

IUPAC2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
SMILESCc1cc(Cl)c(C(Br)C2CCCO2)cc1C
InChIInChI=1S/C13H16BrClO/c1-8-6-10(11(15)7-9(8)2)13(14)12-4-3-5-16-12/h6-7,12-13H,3-5H2,1-2H3
InChIKeyKAZREEKJVUWGIU-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.57
Rot. Bonds2

About 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane

2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane (PubChem CID 115484912) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
PubChem CID115484912
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane
SMILESCc1cc(Cl)c(C(Br)C2CCCO2)cc1C
InChIInChI=1S/C13H16BrClO/c1-8-6-10(11(15)7-9(8)2)13(14)12-4-3-5-16-12/h6-7,12-13H,3-5H2,1-2H3
InChIKeyKAZREEKJVUWGIU-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.57
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-(2,4-dimethylphenyl)methyl]oxolane
CID 61097286
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-3-methyloxolane
CID 115484908
5-[bromo(oxolan-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096789
2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
CID 61098086
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
2-[bromo-(4-propan-2-ylphenyl)methyl]oxolane
CID 61098410
2-[3-chloro-3-(2-chloro-4,5-dimethylphenyl)propyl]oxane
CID 113319573
(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine
CID 113319410
2-[bromo-(5-chlorothiophen-2-yl)methyl]oxolane
CID 61096141
2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
CID 103304168
7-[bromo(oxan-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543959
7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 65158318

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane?
The IUPAC name of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane (CID 115484912) is 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane is Cc1cc(Cl)c(C(Br)C2CCCO2)cc1C.
What is the InChIKey of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane?
The InChIKey is KAZREEKJVUWGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-8-6-10(11(15)7-9(8)2)13(14)12-4-3-5-16-12/h6-7,12-13H,3-5H2,1-2H3.
What are the key properties of 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane?
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane has a molecular weight of 303.63 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 115484912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).