2-[(E)-hept-1-enyl]-3-methylpyrazine

C12H18N2 — CID 121008172

IUPAC2-[(E)-hept-1-enyl]-3-methylpyrazine
SMILESCCCCC/C=C/c1nccnc1C
InChIInChI=1S/C12H18N2/c1-3-4-5-6-7-8-12-11(2)13-9-10-14-12/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyOLBGDHWNVGFWQA-BQYQJAHWSA-N
MW190.29 g/mol
LogP3.38
Rot. Bonds5

About 2-[(E)-hept-1-enyl]-3-methylpyrazine

2-[(E)-hept-1-enyl]-3-methylpyrazine (PubChem CID 121008172) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[(E)-hept-1-enyl]-3-methylpyrazine.

Molecular Properties

Compound Name2-[(E)-hept-1-enyl]-3-methylpyrazine
PubChem CID121008172
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-[(E)-hept-1-enyl]-3-methylpyrazine
SMILESCCCCC/C=C/c1nccnc1C
InChIInChI=1S/C12H18N2/c1-3-4-5-6-7-8-12-11(2)13-9-10-14-12/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyOLBGDHWNVGFWQA-BQYQJAHWSA-N
XLogP3.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.38
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-[(E)-hept-1-enyl]-3-methylpyrazine?
The IUPAC name of 2-[(E)-hept-1-enyl]-3-methylpyrazine (CID 121008172) is 2-[(E)-hept-1-enyl]-3-methylpyrazine.
What is the SMILES notation for 2-[(E)-hept-1-enyl]-3-methylpyrazine?
The canonical SMILES for 2-[(E)-hept-1-enyl]-3-methylpyrazine is CCCCC/C=C/c1nccnc1C.
What is the InChIKey of 2-[(E)-hept-1-enyl]-3-methylpyrazine?
The InChIKey is OLBGDHWNVGFWQA-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-4-5-6-7-8-12-11(2)13-9-10-14-12/h7-10H,3-6H2,1-2H3/b8-7+.
What are the key properties of 2-[(E)-hept-1-enyl]-3-methylpyrazine?
2-[(E)-hept-1-enyl]-3-methylpyrazine has a molecular weight of 190.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-1-enyl]-3-methylpyrazine is sourced from PubChem (CID 121008172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).