methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate

C11H11BrO3 — CID 88990215

IUPACmethyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(CBr)ccc2O1
InChIInChI=1S/C11H11BrO3/c1-14-11(13)10-5-8-4-7(6-12)2-3-9(8)15-10/h2-4,10H,5-6H2,1H3
InChIKeyWDXQNIMRUHKGGP-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.06
Rot. Bonds2

About methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate

methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 88990215) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID88990215
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(CBr)ccc2O1
InChIInChI=1S/C11H11BrO3/c1-14-11(13)10-5-8-4-7(6-12)2-3-9(8)15-10/h2-4,10H,5-6H2,1H3
InChIKeyWDXQNIMRUHKGGP-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.06
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

ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14796812
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
methyl 5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165466089
methyl 6-(diethylamino)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165488753
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114307272
methyl 5-[2-[(dimethylamino)methyl]-3-methylbutanoyl]-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 163862309
methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168
methyl 2,3-dihydro-1-benzofuran-2-carboxylate;methyl 2-methyl-3H-1-benzofuran-2-carboxylate
CID 160696115
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate (CID 88990215) is methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Cc2cc(CBr)ccc2O1.
What is the InChIKey of methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is WDXQNIMRUHKGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-14-11(13)10-5-8-4-7(6-12)2-3-9(8)15-10/h2-4,10H,5-6H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 271.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 88990215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).