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

C10H9BrO3 — CID 132992788

IUPACmethyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)ccc2O1
InChIInChI=1S/C10H9BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-4,9H,5H2,1H3
InChIKeyVQTZTTWQSQRVDK-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.93
Rot. Bonds1

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

methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 132992788) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID132992788
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Br)ccc2O1
InChIInChI=1S/C10H9BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-4,9H,5H2,1H3
InChIKeyVQTZTTWQSQRVDK-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate (CID 132992788) is methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)C1Cc2cc(Br)ccc2O1.
What is the InChIKey of methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is VQTZTTWQSQRVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-4,9H,5H2,1H3.
What are the key properties of methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 257.08 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 132992788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).