3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile

C7H5BrClN3 — CID 123131811

IUPAC3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile
SMILESCCc1nc(C#N)c(Br)nc1Cl
InChIInChI=1S/C7H5BrClN3/c1-2-4-7(9)12-6(8)5(3-10)11-4/h2H2,1H3
InChIKeyHCMXNBIQKDSVNF-UHFFFAOYSA-N
MW246.49 g/mol
LogP2.33
Rot. Bonds1

About 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile

3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile (PubChem CID 123131811) has the molecular formula C7H5BrClN3 and a molecular weight of 246.49 g/mol. Its IUPAC name is 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile
PubChem CID123131811
Molecular FormulaC7H5BrClN3
Molecular Weight246.49 g/mol
Exact Mass244.94
IUPAC Name3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile
SMILESCCc1nc(C#N)c(Br)nc1Cl
InChIInChI=1S/C7H5BrClN3/c1-2-4-7(9)12-6(8)5(3-10)11-4/h2H2,1H3
InChIKeyHCMXNBIQKDSVNF-UHFFFAOYSA-N
XLogP2.33
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile?
The IUPAC name of 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile (CID 123131811) is 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile?
The canonical SMILES for 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile is CCc1nc(C#N)c(Br)nc1Cl.
What is the InChIKey of 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile?
The InChIKey is HCMXNBIQKDSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClN3/c1-2-4-7(9)12-6(8)5(3-10)11-4/h2H2,1H3.
What are the key properties of 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile?
3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile has a molecular weight of 246.49 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile is sourced from PubChem (CID 123131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).