methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate

C9H9BrO3 — CID 66791476

IUPACmethyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(Br)o1
InChIInChI=1S/C9H9BrO3/c1-6(9(11)12-2)5-7-3-4-8(10)13-7/h3-5H,1-2H3/b6-5+
InChIKeyNPEFVNTYUPYSHI-AATRIKPKSA-N
MW245.07 g/mol
LogP2.62
Rot. Bonds2

About methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate

methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate (PubChem CID 66791476) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate
PubChem CID66791476
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(Br)o1
InChIInChI=1S/C9H9BrO3/c1-6(9(11)12-2)5-7-3-4-8(10)13-7/h3-5H,1-2H3/b6-5+
InChIKeyNPEFVNTYUPYSHI-AATRIKPKSA-N
XLogP2.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate 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 (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate (CID 66791476) is methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1ccc(Br)o1.
What is the InChIKey of methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate?
The InChIKey is NPEFVNTYUPYSHI-AATRIKPKSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-6(9(11)12-2)5-7-3-4-8(10)13-7/h3-5H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate?
methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate has a molecular weight of 245.07 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-bromofuran-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 66791476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).