methyl 4-acetyl-5-bromofuran-2-carboxylate

C8H7BrO4 — CID 84737463

IUPACmethyl 4-acetyl-5-bromofuran-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c(Br)o1
InChIInChI=1S/C8H7BrO4/c1-4(10)5-3-6(8(11)12-2)13-7(5)9/h3H,1-2H3
InChIKeyQUNDXGSEBPLRHN-UHFFFAOYSA-N
MW247.04 g/mol
LogP2.03
Rot. Bonds2

About methyl 4-acetyl-5-bromofuran-2-carboxylate

methyl 4-acetyl-5-bromofuran-2-carboxylate (PubChem CID 84737463) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is methyl 4-acetyl-5-bromofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-5-bromofuran-2-carboxylate
PubChem CID84737463
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Namemethyl 4-acetyl-5-bromofuran-2-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)c(Br)o1
InChIInChI=1S/C8H7BrO4/c1-4(10)5-3-6(8(11)12-2)13-7(5)9/h3H,1-2H3
InChIKeyQUNDXGSEBPLRHN-UHFFFAOYSA-N
XLogP2.03
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-methoxycarbonylfuran-3-yl)-chloromercury
CID 4524226
methyl 4-acetyl-5-phenylfuran-2-carboxylate
CID 46177429
dimethyl 5-(trifluoromethyl)furan-2,4-dicarboxylate
CID 133062247
methyl 5-bromo-7-methyl-1-benzofuran-2-carboxylate
CID 131285670
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
methyl 4-bromo-5-fluoro-1-benzofuran-2-carboxylate
CID 131521886
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
methyl 4-(chloromethyl)-5-methylfuran-2-carboxylate
CID 914782
methyl 3-acetylazulene-1-carboxylate
CID 11241652
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-5-bromofuran-2-carboxylate?
The IUPAC name of methyl 4-acetyl-5-bromofuran-2-carboxylate (CID 84737463) is methyl 4-acetyl-5-bromofuran-2-carboxylate.
What is the SMILES notation for methyl 4-acetyl-5-bromofuran-2-carboxylate?
The canonical SMILES for methyl 4-acetyl-5-bromofuran-2-carboxylate is COC(=O)c1cc(C(C)=O)c(Br)o1.
What is the InChIKey of methyl 4-acetyl-5-bromofuran-2-carboxylate?
The InChIKey is QUNDXGSEBPLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c1-4(10)5-3-6(8(11)12-2)13-7(5)9/h3H,1-2H3.
What are the key properties of methyl 4-acetyl-5-bromofuran-2-carboxylate?
methyl 4-acetyl-5-bromofuran-2-carboxylate has a molecular weight of 247.04 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-5-bromofuran-2-carboxylate is sourced from PubChem (CID 84737463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).