hexyl pyrazine-2-carboxylate

C11H16N2O2 — CID 86298568

IUPAChexyl pyrazine-2-carboxylate
SMILESCCCCCCOC(=O)c1cnccn1
InChIInChI=1S/C11H16N2O2/c1-2-3-4-5-8-15-11(14)10-9-12-6-7-13-10/h6-7,9H,2-5,8H2,1H3
InChIKeyMJWXQAHAWJNGBW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.21
Rot. Bonds6

About hexyl pyrazine-2-carboxylate

hexyl pyrazine-2-carboxylate (PubChem CID 86298568) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is hexyl pyrazine-2-carboxylate.

Molecular Properties

Compound Namehexyl pyrazine-2-carboxylate
PubChem CID86298568
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namehexyl pyrazine-2-carboxylate
SMILESCCCCCCOC(=O)c1cnccn1
InChIInChI=1S/C11H16N2O2/c1-2-3-4-5-8-15-11(14)10-9-12-6-7-13-10/h6-7,9H,2-5,8H2,1H3
InChIKeyMJWXQAHAWJNGBW-UHFFFAOYSA-N
XLogP2.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl pyrazine-2-carboxylate?
The IUPAC name of hexyl pyrazine-2-carboxylate (CID 86298568) is hexyl pyrazine-2-carboxylate.
What is the SMILES notation for hexyl pyrazine-2-carboxylate?
The canonical SMILES for hexyl pyrazine-2-carboxylate is CCCCCCOC(=O)c1cnccn1.
What is the InChIKey of hexyl pyrazine-2-carboxylate?
The InChIKey is MJWXQAHAWJNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-3-4-5-8-15-11(14)10-9-12-6-7-13-10/h6-7,9H,2-5,8H2,1H3.
What are the key properties of hexyl pyrazine-2-carboxylate?
hexyl pyrazine-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl pyrazine-2-carboxylate is sourced from PubChem (CID 86298568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).