3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile

C15H11ClN4O — CID 133304835

IUPAC3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile
SMILESCC(Nc1nccnc1C#N)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H11ClN4O/c1-9(20-15-12(8-17)18-4-5-19-15)14-7-10-6-11(16)2-3-13(10)21-14/h2-7,9H,1H3,(H,19,20)
InChIKeyPWRCAOOKPOVGIW-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.92
Rot. Bonds3

About 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile

3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile (PubChem CID 133304835) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile
PubChem CID133304835
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile
SMILESCC(Nc1nccnc1C#N)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C15H11ClN4O/c1-9(20-15-12(8-17)18-4-5-19-15)14-7-10-6-11(16)2-3-13(10)21-14/h2-7,9H,1H3,(H,19,20)
InChIKeyPWRCAOOKPOVGIW-UHFFFAOYSA-N
XLogP3.92
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile (CID 133304835) is 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile is CC(Nc1nccnc1C#N)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile?
The InChIKey is PWRCAOOKPOVGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c1-9(20-15-12(8-17)18-4-5-19-15)14-7-10-6-11(16)2-3-13(10)21-14/h2-7,9H,1H3,(H,19,20).
What are the key properties of 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile?
3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile has a molecular weight of 298.73 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-1-benzofuran-2-yl)ethylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133304835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).