2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane

C13H15Br2ClO — CID 81473459

IUPAC2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
SMILESCc1cc(Br)c(C(Cl)C2CCC(C)O2)cc1Br
InChIInChI=1S/C13H15Br2ClO/c1-7-5-11(15)9(6-10(7)14)13(16)12-4-3-8(2)17-12/h5-6,8,12-13H,3-4H2,1-2H3
InChIKeyLWHPPBWYEYODGN-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.37
Rot. Bonds2

About 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane

2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane (PubChem CID 81473459) has the molecular formula C13H15Br2ClO and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
PubChem CID81473459
Molecular FormulaC13H15Br2ClO
Molecular Weight382.52 g/mol
Exact Mass379.92
IUPAC Name2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
SMILESCc1cc(Br)c(C(Cl)C2CCC(C)O2)cc1Br
InChIInChI=1S/C13H15Br2ClO/c1-7-5-11(15)9(6-10(7)14)13(16)12-4-3-8(2)17-12/h5-6,8,12-13H,3-4H2,1-2H3
InChIKeyLWHPPBWYEYODGN-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.37
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-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81474108
2-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-5-methyloxolane
CID 81326844
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
CID 81327195
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane
CID 114097149
2-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-5-methyloxolane
CID 81327689
6-chloro-7-[chloro-(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81327603
2-[chloro-(2-chloro-4-methoxyphenyl)methyl]-5-methyloxolane
CID 81326929
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-5-methyloxolane
CID 81327276
2-[bromo-(2,5-dibromothiophen-3-yl)methyl]-5-methyloxolane
CID 81327191
(3-bromo-2,4,6-trimethylphenyl)-(5-methyloxolan-2-yl)methanol
CID 114249285

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane?
The IUPAC name of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane (CID 81473459) is 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane is Cc1cc(Br)c(C(Cl)C2CCC(C)O2)cc1Br.
What is the InChIKey of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane?
The InChIKey is LWHPPBWYEYODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2ClO/c1-7-5-11(15)9(6-10(7)14)13(16)12-4-3-8(2)17-12/h5-6,8,12-13H,3-4H2,1-2H3.
What are the key properties of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane?
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane has a molecular weight of 382.52 g/mol, XLogP of 5.37, 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-dibromo-4-methylphenyl)methyl]-5-methyloxolane is sourced from PubChem (CID 81473459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).