ethyl 5-bromo-2-cyanothiophene-3-carboxylate

C8H6BrNO2S — CID 131421934

IUPACethyl 5-bromo-2-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Br)sc1C#N
InChIInChI=1S/C8H6BrNO2S/c1-2-12-8(11)5-3-7(9)13-6(5)4-10/h3H,2H2,1H3
InChIKeyQVTOFEYCKJVENB-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.56
Rot. Bonds2

About ethyl 5-bromo-2-cyanothiophene-3-carboxylate

ethyl 5-bromo-2-cyanothiophene-3-carboxylate (PubChem CID 131421934) has the molecular formula C8H6BrNO2S and a molecular weight of 260.11 g/mol. Its IUPAC name is ethyl 5-bromo-2-cyanothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-cyanothiophene-3-carboxylate
PubChem CID131421934
Molecular FormulaC8H6BrNO2S
Molecular Weight260.11 g/mol
Exact Mass258.93
IUPAC Nameethyl 5-bromo-2-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Br)sc1C#N
InChIInChI=1S/C8H6BrNO2S/c1-2-12-8(11)5-3-7(9)13-6(5)4-10/h3H,2H2,1H3
InChIKeyQVTOFEYCKJVENB-UHFFFAOYSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-cyanothiophene-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-cyanothiophene-3-carboxylate (CID 131421934) is ethyl 5-bromo-2-cyanothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-cyanothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-cyanothiophene-3-carboxylate is CCOC(=O)c1cc(Br)sc1C#N.
What is the InChIKey of ethyl 5-bromo-2-cyanothiophene-3-carboxylate?
The InChIKey is QVTOFEYCKJVENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2S/c1-2-12-8(11)5-3-7(9)13-6(5)4-10/h3H,2H2,1H3.
What are the key properties of ethyl 5-bromo-2-cyanothiophene-3-carboxylate?
ethyl 5-bromo-2-cyanothiophene-3-carboxylate has a molecular weight of 260.11 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-cyanothiophene-3-carboxylate is sourced from PubChem (CID 131421934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).