methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate

C13H13BrO3 — CID 118096675

IUPACmethyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate
SMILESC=CC1(C)Cc2cc(C(=O)OC)cc(Br)c2O1
InChIInChI=1S/C13H13BrO3/c1-4-13(2)7-9-5-8(12(15)16-3)6-10(14)11(9)17-13/h4-6H,1,7H2,2-3H3
InChIKeyGMVDNUILAUMHBW-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.12
Rot. Bonds2

About methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate

methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate (PubChem CID 118096675) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate
PubChem CID118096675
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate
SMILESC=CC1(C)Cc2cc(C(=O)OC)cc(Br)c2O1
InChIInChI=1S/C13H13BrO3/c1-4-13(2)7-9-5-8(12(15)16-3)6-10(14)11(9)17-13/h4-6H,1,7H2,2-3H3
InChIKeyGMVDNUILAUMHBW-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-bromo-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxamide
CID 139269127
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
CID 118096707
methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate
CID 138523709
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-bromo-3,5-bis(ethenoxy)benzoate
CID 66644924
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 170899608
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate (CID 118096675) is methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate is C=CC1(C)Cc2cc(C(=O)OC)cc(Br)c2O1.
What is the InChIKey of methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate?
The InChIKey is GMVDNUILAUMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-4-13(2)7-9-5-8(12(15)16-3)6-10(14)11(9)17-13/h4-6H,1,7H2,2-3H3.
What are the key properties of methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate?
methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 118096675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).