methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate

C11H10Br2O3 — CID 134891801

IUPACmethyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
SMILESCOC(=O)c1ccccc1C(OC)=C(Br)Br
InChIInChI=1S/C11H10Br2O3/c1-15-9(10(12)13)7-5-3-4-6-8(7)11(14)16-2/h3-6H,1-2H3
InChIKeyUWYAXDKNZYTDPB-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.54
Rot. Bonds3

About methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate

methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate (PubChem CID 134891801) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
PubChem CID134891801
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Namemethyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
SMILESCOC(=O)c1ccccc1C(OC)=C(Br)Br
InChIInChI=1S/C11H10Br2O3/c1-15-9(10(12)13)7-5-3-4-6-8(7)11(14)16-2/h3-6H,1-2H3
InChIKeyUWYAXDKNZYTDPB-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-(2-aminobenzoyl)benzoate
CID 83381352
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-(2,6-dimethoxybenzoyl)benzoate
CID 71397959
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate?
The IUPAC name of methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate (CID 134891801) is methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate.
What is the SMILES notation for methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate?
The canonical SMILES for methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate is COC(=O)c1ccccc1C(OC)=C(Br)Br.
What is the InChIKey of methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate?
The InChIKey is UWYAXDKNZYTDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-15-9(10(12)13)7-5-3-4-6-8(7)11(14)16-2/h3-6H,1-2H3.
What are the key properties of methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate?
methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate has a molecular weight of 350.01 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate is sourced from PubChem (CID 134891801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).