ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate

C13H15BrO3 — CID 14796812

IUPACethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(CCBr)ccc2O1
InChIInChI=1S/C13H15BrO3/c1-2-16-13(15)12-8-10-7-9(5-6-14)3-4-11(10)17-12/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyNQMGJSGJLZTGTH-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.49
Rot. Bonds4

About ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate

ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 14796812) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID14796812
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(CCBr)ccc2O1
InChIInChI=1S/C13H15BrO3/c1-2-16-13(15)12-8-10-7-9(5-6-14)3-4-11(10)17-12/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyNQMGJSGJLZTGTH-UHFFFAOYSA-N
XLogP2.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 88990215
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14476317
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902
propyl 5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 65398834
ethyl 5-[(4-methylpiperidin-3-yl)sulfamoyl]-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 120723211
(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 47014381
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl 5-(2-fluorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 13343691
ethyl 5-[2-[(dimethylamino)methyl]butanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 163817047

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 14796812) is ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)C1Cc2cc(CCBr)ccc2O1.
What is the InChIKey of ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is NQMGJSGJLZTGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-16-13(15)12-8-10-7-9(5-6-14)3-4-11(10)17-12/h3-4,7,12H,2,5-6,8H2,1H3.
What are the key properties of ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 14796812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).