(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H19BrCl2O2 — CID 13135245

IUPAC(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(Br)c(C)c1COC(=O)C1C(C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C17H19BrCl2O2/c1-9-5-6-13(18)10(2)11(9)8-22-16(21)15-12(7-14(19)20)17(15,3)4/h5-7,12,15H,8H2,1-4H3
InChIKeyJIRTWMCOKKFJII-UHFFFAOYSA-N
MW406.15 g/mol
LogP5.70
Rot. Bonds4

About (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13135245) has the molecular formula C17H19BrCl2O2 and a molecular weight of 406.15 g/mol. Its IUPAC name is (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13135245
Molecular FormulaC17H19BrCl2O2
Molecular Weight406.15 g/mol
Exact Mass403.99
IUPAC Name(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCc1ccc(Br)c(C)c1COC(=O)C1C(C=C(Cl)Cl)C1(C)C
InChIInChI=1S/C17H19BrCl2O2/c1-9-5-6-13(18)10(2)11(9)8-22-16(21)15-12(7-14(19)20)17(15,3)4/h5-7,12,15H,8H2,1-4H3
InChIKeyJIRTWMCOKKFJII-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.15
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 13135245) is (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is Cc1ccc(Br)c(C)c1COC(=O)C1C(C=C(Cl)Cl)C1(C)C.
What is the InChIKey of (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is JIRTWMCOKKFJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrCl2O2/c1-9-5-6-13(18)10(2)11(9)8-22-16(21)15-12(7-14(19)20)17(15,3)4/h5-7,12,15H,8H2,1-4H3.
What are the key properties of (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 406.15 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-dimethylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13135245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).