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

C15H14BrCl3O2 — CID 23469028

IUPAC(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(Cl)cccc1Br
InChIInChI=1S/C15H14BrCl3O2/c1-15(2)9(6-12(18)19)13(15)14(20)21-7-8-10(16)4-3-5-11(8)17/h3-6,9,13H,7H2,1-2H3
InChIKeyQUWIUNGLBXHRLM-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.74
Rot. Bonds4

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

(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23469028) has the molecular formula C15H14BrCl3O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23469028
Molecular FormulaC15H14BrCl3O2
Molecular Weight412.54 g/mol
Exact Mass409.92
IUPAC Name(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(Cl)cccc1Br
InChIInChI=1S/C15H14BrCl3O2/c1-15(2)9(6-12(18)19)13(15)14(20)21-7-8-10(16)4-3-5-11(8)17/h3-6,9,13H,7H2,1-2H3
InChIKeyQUWIUNGLBXHRLM-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 23469028) is (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(Cl)cccc1Br.
What is the InChIKey of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QUWIUNGLBXHRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl3O2/c1-15(2)9(6-12(18)19)13(15)14(20)21-7-8-10(16)4-3-5-11(8)17/h3-6,9,13H,7H2,1-2H3.
What are the key properties of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-chlorophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23469028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).