2-[chloro-(2,5-dibromophenyl)methyl]oxane

C12H13Br2ClO — CID 63429560

IUPAC2-[chloro-(2,5-dibromophenyl)methyl]oxane
SMILESClC(c1cc(Br)ccc1Br)C1CCCCO1
InChIInChI=1S/C12H13Br2ClO/c13-8-4-5-10(14)9(7-8)12(15)11-3-1-2-6-16-11/h4-5,7,11-12H,1-3,6H2
InChIKeyUSSOSCWHULYOAL-UHFFFAOYSA-N
MW368.50 g/mol
LogP5.06
Rot. Bonds2

About 2-[chloro-(2,5-dibromophenyl)methyl]oxane

2-[chloro-(2,5-dibromophenyl)methyl]oxane (PubChem CID 63429560) has the molecular formula C12H13Br2ClO and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[chloro-(2,5-dibromophenyl)methyl]oxane.

Molecular Properties

Compound Name2-[chloro-(2,5-dibromophenyl)methyl]oxane
PubChem CID63429560
Molecular FormulaC12H13Br2ClO
Molecular Weight368.50 g/mol
Exact Mass365.90
IUPAC Name2-[chloro-(2,5-dibromophenyl)methyl]oxane
SMILESClC(c1cc(Br)ccc1Br)C1CCCCO1
InChIInChI=1S/C12H13Br2ClO/c13-8-4-5-10(14)9(7-8)12(15)11-3-1-2-6-16-11/h4-5,7,11-12H,1-3,6H2
InChIKeyUSSOSCWHULYOAL-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.06
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

6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55047759
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
2-[(4-bromophenyl)-chloromethyl]oxolane
CID 61081536
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782
cyclooctyl-(2,5-dibromophenyl)methanamine
CID 65018447
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane
CID 175706057
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]oxolane
CID 63431574
2-[chloro(phenyl)methyl]oxolane
CID 11084790
6-bromo-7-[chloro(cycloheptyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433207
1-(5-bromo-2-methoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43480086

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dibromophenyl)methyl]oxane?
The IUPAC name of 2-[chloro-(2,5-dibromophenyl)methyl]oxane (CID 63429560) is 2-[chloro-(2,5-dibromophenyl)methyl]oxane.
What is the SMILES notation for 2-[chloro-(2,5-dibromophenyl)methyl]oxane?
The canonical SMILES for 2-[chloro-(2,5-dibromophenyl)methyl]oxane is ClC(c1cc(Br)ccc1Br)C1CCCCO1.
What is the InChIKey of 2-[chloro-(2,5-dibromophenyl)methyl]oxane?
The InChIKey is USSOSCWHULYOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2ClO/c13-8-4-5-10(14)9(7-8)12(15)11-3-1-2-6-16-11/h4-5,7,11-12H,1-3,6H2.
What are the key properties of 2-[chloro-(2,5-dibromophenyl)methyl]oxane?
2-[chloro-(2,5-dibromophenyl)methyl]oxane has a molecular weight of 368.50 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dibromophenyl)methyl]oxane is sourced from PubChem (CID 63429560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).