2-heptylpyrazine

C11H18N2 — CID 86025788

IUPAC2-heptylpyrazine
SMILESCCCCCCCc1cnccn1
InChIInChI=1S/C11H18N2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h8-10H,2-7H2,1H3
InChIKeyCHTGRXRECURHQR-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.99
Rot. Bonds6

About 2-heptylpyrazine

2-heptylpyrazine (PubChem CID 86025788) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-heptylpyrazine.

Molecular Properties

Compound Name2-heptylpyrazine
PubChem CID86025788
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-heptylpyrazine
SMILESCCCCCCCc1cnccn1
InChIInChI=1S/C11H18N2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h8-10H,2-7H2,1H3
InChIKeyCHTGRXRECURHQR-UHFFFAOYSA-N
XLogP2.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptylpyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-heptylpyrazine?
The IUPAC name of 2-heptylpyrazine (CID 86025788) is 2-heptylpyrazine.
What is the SMILES notation for 2-heptylpyrazine?
The canonical SMILES for 2-heptylpyrazine is CCCCCCCc1cnccn1.
What is the InChIKey of 2-heptylpyrazine?
The InChIKey is CHTGRXRECURHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-4-5-6-7-11-10-12-8-9-13-11/h8-10H,2-7H2,1H3.
What are the key properties of 2-heptylpyrazine?
2-heptylpyrazine has a molecular weight of 178.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylpyrazine is sourced from PubChem (CID 86025788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).