methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate

C8H7BrO3 — CID 12066521

IUPACmethyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1occc1Br
InChIInChI=1S/C8H7BrO3/c1-11-8(10)3-2-7-6(9)4-5-12-7/h2-5H,1H3/b3-2+
InChIKeyJCYDJTRXLVCIRR-NSCUHMNNSA-N
MW231.04 g/mol
LogP2.23
Rot. Bonds2

About methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate

methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate (PubChem CID 12066521) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate
PubChem CID12066521
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Namemethyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1occc1Br
InChIInChI=1S/C8H7BrO3/c1-11-8(10)3-2-7-6(9)4-5-12-7/h2-5H,1H3/b3-2+
InChIKeyJCYDJTRXLVCIRR-NSCUHMNNSA-N
XLogP2.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate (CID 12066521) is methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate is COC(=O)/C=C/c1occc1Br.
What is the InChIKey of methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate?
The InChIKey is JCYDJTRXLVCIRR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-11-8(10)3-2-7-6(9)4-5-12-7/h2-5H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate?
methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate has a molecular weight of 231.04 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 12066521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).