methyl 4-bromo-2-ethenoxybenzoate

C10H9BrO3 — CID 135381779

IUPACmethyl 4-bromo-2-ethenoxybenzoate
SMILESC=COc1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C10H9BrO3/c1-3-14-9-6-7(11)4-5-8(9)10(12)13-2/h3-6H,1H2,2H3
InChIKeyIMVBLCPOYKHVEQ-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-bromo-2-ethenoxybenzoate

methyl 4-bromo-2-ethenoxybenzoate (PubChem CID 135381779) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 4-bromo-2-ethenoxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-ethenoxybenzoate
PubChem CID135381779
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 4-bromo-2-ethenoxybenzoate
SMILESC=COc1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C10H9BrO3/c1-3-14-9-6-7(11)4-5-8(9)10(12)13-2/h3-6H,1H2,2H3
InChIKeyIMVBLCPOYKHVEQ-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.76
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

methyl 2-ethenoxybenzoate
CID 66368826
methyl 4-bromo-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 167729068
methyl 4-bromo-3,5-bis(ethenoxy)benzoate
CID 66644924
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
CID 143032379
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate
CID 176795412
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 4-bromo-2-(1-cyanoethenyl)benzoate
CID 163371701
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-bromo-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzoate
CID 57385522
methyl 2-(2,4-dibromophenyl)sulfonyloxy-4-methoxybenzoate
CID 55907203
methyl 4-ethenyl-2-(4-ethenylbenzoyl)oxybenzoate
CID 141024991

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-ethenoxybenzoate?
The IUPAC name of methyl 4-bromo-2-ethenoxybenzoate (CID 135381779) is methyl 4-bromo-2-ethenoxybenzoate.
What is the SMILES notation for methyl 4-bromo-2-ethenoxybenzoate?
The canonical SMILES for methyl 4-bromo-2-ethenoxybenzoate is C=COc1cc(Br)ccc1C(=O)OC.
What is the InChIKey of methyl 4-bromo-2-ethenoxybenzoate?
The InChIKey is IMVBLCPOYKHVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-3-14-9-6-7(11)4-5-8(9)10(12)13-2/h3-6H,1H2,2H3.
What are the key properties of methyl 4-bromo-2-ethenoxybenzoate?
methyl 4-bromo-2-ethenoxybenzoate has a molecular weight of 257.08 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-ethenoxybenzoate is sourced from PubChem (CID 135381779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).