methyl 5-bromo-4-cyanothiophene-2-carboxylate

C7H4BrNO2S — CID 131359808

IUPACmethyl 5-bromo-4-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(Br)s1
InChIInChI=1S/C7H4BrNO2S/c1-11-7(10)5-2-4(3-9)6(8)12-5/h2H,1H3
InChIKeyVYYXYCCXCHDIFC-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.17
Rot. Bonds1

About methyl 5-bromo-4-cyanothiophene-2-carboxylate

methyl 5-bromo-4-cyanothiophene-2-carboxylate (PubChem CID 131359808) has the molecular formula C7H4BrNO2S and a molecular weight of 246.08 g/mol. Its IUPAC name is methyl 5-bromo-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-cyanothiophene-2-carboxylate
PubChem CID131359808
Molecular FormulaC7H4BrNO2S
Molecular Weight246.08 g/mol
Exact Mass244.91
IUPAC Namemethyl 5-bromo-4-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(Br)s1
InChIInChI=1S/C7H4BrNO2S/c1-11-7(10)5-2-4(3-9)6(8)12-5/h2H,1H3
InChIKeyVYYXYCCXCHDIFC-UHFFFAOYSA-N
XLogP2.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-cyanothiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-cyanothiophene-2-carboxylate (CID 131359808) is methyl 5-bromo-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-cyanothiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-cyanothiophene-2-carboxylate is COC(=O)c1cc(C#N)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-cyanothiophene-2-carboxylate?
The InChIKey is VYYXYCCXCHDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO2S/c1-11-7(10)5-2-4(3-9)6(8)12-5/h2H,1H3.
What are the key properties of methyl 5-bromo-4-cyanothiophene-2-carboxylate?
methyl 5-bromo-4-cyanothiophene-2-carboxylate has a molecular weight of 246.08 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 131359808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).