ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate

C12H16Br2O2 — CID 90832540

IUPACethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate
SMILESCC.COC(=O)Cc1cc(Br)cc(Br)c1C
InChIInChI=1S/C10H10Br2O2.C2H6/c1-6-7(4-10(13)14-2)3-8(11)5-9(6)12;1-2/h3,5H,4H2,1-2H3;1-2H3
InChIKeyZVQHEMHUKJAHIP-UHFFFAOYSA-N
MW352.07 g/mol
LogP4.26
Rot. Bonds2

About ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate

ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate (PubChem CID 90832540) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate.

Molecular Properties

Compound Nameethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate
PubChem CID90832540
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Nameethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate
SMILESCC.COC(=O)Cc1cc(Br)cc(Br)c1C
InChIInChI=1S/C10H10Br2O2.C2H6/c1-6-7(4-10(13)14-2)3-8(11)5-9(6)12;1-2/h3,5H,4H2,1-2H3;1-2H3
InChIKeyZVQHEMHUKJAHIP-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate?
The IUPAC name of ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate (CID 90832540) is ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate.
What is the SMILES notation for ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate?
The canonical SMILES for ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate is CC.COC(=O)Cc1cc(Br)cc(Br)c1C.
What is the InChIKey of ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate?
The InChIKey is ZVQHEMHUKJAHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2.C2H6/c1-6-7(4-10(13)14-2)3-8(11)5-9(6)12;1-2/h3,5H,4H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate?
ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate has a molecular weight of 352.07 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(3,5-dibromo-2-methylphenyl)acetate is sourced from PubChem (CID 90832540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).