methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate

C10H9BrO3 — CID 131617097

IUPACmethyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C10H9BrO3/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h4-5H,2-3H2,1H3
InChIKeyQIODYDLLNWOWAK-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.17
Rot. Bonds1

About methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 131617097) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID131617097
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)CCO2
InChIInChI=1S/C10H9BrO3/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h4-5H,2-3H2,1H3
InChIKeyQIODYDLLNWOWAK-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
CID 118096707
3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 84808835
methyl 5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
CID 135377329
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 170899608
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate
CID 118096675
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374
methyl 4-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carbonylamino)benzoate
CID 113200071

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate (CID 131617097) is methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)CCO2.
What is the InChIKey of methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is QIODYDLLNWOWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h4-5H,2-3H2,1H3.
What are the key properties of methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 257.08 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 131617097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).