3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile

C9H8ClN3O — CID 86647974

IUPAC3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile
SMILESC=C(OCC)c1cnc(Cl)c(C#N)n1
InChIInChI=1S/C9H8ClN3O/c1-3-14-6(2)8-5-12-9(10)7(4-11)13-8/h5H,2-3H2,1H3
InChIKeyUHFWXECNPFQEAJ-UHFFFAOYSA-N
MW209.64 g/mol
LogP2.01
Rot. Bonds3

About 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile

3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile (PubChem CID 86647974) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile
PubChem CID86647974
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile
SMILESC=C(OCC)c1cnc(Cl)c(C#N)n1
InChIInChI=1S/C9H8ClN3O/c1-3-14-6(2)8-5-12-9(10)7(4-11)13-8/h5H,2-3H2,1H3
InChIKeyUHFWXECNPFQEAJ-UHFFFAOYSA-N
XLogP2.01
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile (CID 86647974) is 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile is C=C(OCC)c1cnc(Cl)c(C#N)n1.
What is the InChIKey of 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile?
The InChIKey is UHFWXECNPFQEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c1-3-14-6(2)8-5-12-9(10)7(4-11)13-8/h5H,2-3H2,1H3.
What are the key properties of 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile?
3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile has a molecular weight of 209.64 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(1-ethoxyethenyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 86647974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).