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

C15H14Br3ClO2 — CID 23469025

IUPAC(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OCc1c(Cl)cccc1Br
InChIInChI=1S/C15H14Br3ClO2/c1-15(2)9(6-12(17)18)13(15)14(20)21-7-8-10(16)4-3-5-11(8)19/h3-6,9,13H,7H2,1-2H3
InChIKeyRCTVWYQQGQUZHJ-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.05
Rot. Bonds4

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

(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23469025) has the molecular formula C15H14Br3ClO2 and a molecular weight of 501.44 g/mol. Its IUPAC name is (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23469025
Molecular FormulaC15H14Br3ClO2
Molecular Weight501.44 g/mol
Exact Mass497.82
IUPAC Name(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OCc1c(Cl)cccc1Br
InChIInChI=1S/C15H14Br3ClO2/c1-15(2)9(6-12(17)18)13(15)14(20)21-7-8-10(16)4-3-5-11(8)19/h3-6,9,13H,7H2,1-2H3
InChIKeyRCTVWYQQGQUZHJ-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.05
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-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 23469025) is (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Br)Br)C1C(=O)OCc1c(Cl)cccc1Br.
What is the InChIKey of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RCTVWYQQGQUZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br3ClO2/c1-15(2)9(6-12(17)18)13(15)14(20)21-7-8-10(16)4-3-5-11(8)19/h3-6,9,13H,7H2,1-2H3.
What are the key properties of (2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-bromo-6-chlorophenyl)methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 501.44 g/mol, XLogP of 6.05, 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-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23469025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).