methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H12Br2O2 — CID 615850

IUPACmethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C=C(Br)Br)C1(C)C
InChIInChI=1S/C9H12Br2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3
InChIKeyYSILGROPIYCDQO-UHFFFAOYSA-N
MW312.00 g/mol
LogP3.06
Rot. Bonds2

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

methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 615850) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID615850
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Namemethyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C=C(Br)Br)C1(C)C
InChIInChI=1S/C9H12Br2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3
InChIKeyYSILGROPIYCDQO-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 615850) is methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(C=C(Br)Br)C1(C)C.
What is the InChIKey of methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YSILGROPIYCDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3.
What are the key properties of methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 312.00 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 615850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).