2-heptyl-3-methoxypyrazine

C12H20N2O — CID 528304

IUPAC2-heptyl-3-methoxypyrazine
SMILESCCCCCCCc1nccnc1OC
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-7-8-11-12(15-2)14-10-9-13-11/h9-10H,3-8H2,1-2H3
InChIKeyPPSICHXRNQPVJZ-UHFFFAOYSA-N
MW208.31 g/mol
LogP3.00
Rot. Bonds7

About 2-heptyl-3-methoxypyrazine

2-heptyl-3-methoxypyrazine (PubChem CID 528304) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-heptyl-3-methoxypyrazine.

Molecular Properties

Compound Name2-heptyl-3-methoxypyrazine
PubChem CID528304
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name2-heptyl-3-methoxypyrazine
SMILESCCCCCCCc1nccnc1OC
InChIInChI=1S/C12H20N2O/c1-3-4-5-6-7-8-11-12(15-2)14-10-9-13-11/h9-10H,3-8H2,1-2H3
InChIKeyPPSICHXRNQPVJZ-UHFFFAOYSA-N
XLogP3.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-heptyl-3-methoxypyrazine?
The IUPAC name of 2-heptyl-3-methoxypyrazine (CID 528304) is 2-heptyl-3-methoxypyrazine.
What is the SMILES notation for 2-heptyl-3-methoxypyrazine?
The canonical SMILES for 2-heptyl-3-methoxypyrazine is CCCCCCCc1nccnc1OC.
What is the InChIKey of 2-heptyl-3-methoxypyrazine?
The InChIKey is PPSICHXRNQPVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-4-5-6-7-8-11-12(15-2)14-10-9-13-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-3-methoxypyrazine?
2-heptyl-3-methoxypyrazine has a molecular weight of 208.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3-methoxypyrazine is sourced from PubChem (CID 528304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).