2-methyl-3-octylpyrazine

C13H22N2 — CID 528124

IUPAC2-methyl-3-octylpyrazine
SMILESCCCCCCCCc1nccnc1C
InChIInChI=1S/C13H22N2/c1-3-4-5-6-7-8-9-13-12(2)14-10-11-15-13/h10-11H,3-9H2,1-2H3
InChIKeyTWJYEPWTOVCDSJ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.69
Rot. Bonds7

About 2-methyl-3-octylpyrazine

2-methyl-3-octylpyrazine (PubChem CID 528124) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-3-octylpyrazine.

Molecular Properties

Compound Name2-methyl-3-octylpyrazine
PubChem CID528124
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-methyl-3-octylpyrazine
SMILESCCCCCCCCc1nccnc1C
InChIInChI=1S/C13H22N2/c1-3-4-5-6-7-8-9-13-12(2)14-10-11-15-13/h10-11H,3-9H2,1-2H3
InChIKeyTWJYEPWTOVCDSJ-UHFFFAOYSA-N
XLogP3.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-3-octylpyrazine?
The IUPAC name of 2-methyl-3-octylpyrazine (CID 528124) is 2-methyl-3-octylpyrazine.
What is the SMILES notation for 2-methyl-3-octylpyrazine?
The canonical SMILES for 2-methyl-3-octylpyrazine is CCCCCCCCc1nccnc1C.
What is the InChIKey of 2-methyl-3-octylpyrazine?
The InChIKey is TWJYEPWTOVCDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-4-5-6-7-8-9-13-12(2)14-10-11-15-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-methyl-3-octylpyrazine?
2-methyl-3-octylpyrazine has a molecular weight of 206.33 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octylpyrazine is sourced from PubChem (CID 528124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).