2-(chloromethyl)-3,5,6-trimethylpyrazine

C8H11ClN2 — CID 14637615

IUPAC2-(chloromethyl)-3,5,6-trimethylpyrazine
SMILESCc1nc(C)c(CCl)nc1C
InChIInChI=1S/C8H11ClN2/c1-5-6(2)11-8(4-9)7(3)10-5/h4H2,1-3H3
InChIKeyNNXBZTOMYBIUGR-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.14
Rot. Bonds1

About 2-(chloromethyl)-3,5,6-trimethylpyrazine

2-(chloromethyl)-3,5,6-trimethylpyrazine (PubChem CID 14637615) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-(chloromethyl)-3,5,6-trimethylpyrazine.

Molecular Properties

Compound Name2-(chloromethyl)-3,5,6-trimethylpyrazine
PubChem CID14637615
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name2-(chloromethyl)-3,5,6-trimethylpyrazine
SMILESCc1nc(C)c(CCl)nc1C
InChIInChI=1S/C8H11ClN2/c1-5-6(2)11-8(4-9)7(3)10-5/h4H2,1-3H3
InChIKeyNNXBZTOMYBIUGR-UHFFFAOYSA-N
XLogP2.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-3,5,6-trimethylpyrazine 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-(chloromethyl)-3,5,6-trimethylpyrazine?
The IUPAC name of 2-(chloromethyl)-3,5,6-trimethylpyrazine (CID 14637615) is 2-(chloromethyl)-3,5,6-trimethylpyrazine.
What is the SMILES notation for 2-(chloromethyl)-3,5,6-trimethylpyrazine?
The canonical SMILES for 2-(chloromethyl)-3,5,6-trimethylpyrazine is Cc1nc(C)c(CCl)nc1C.
What is the InChIKey of 2-(chloromethyl)-3,5,6-trimethylpyrazine?
The InChIKey is NNXBZTOMYBIUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-5-6(2)11-8(4-9)7(3)10-5/h4H2,1-3H3.
What are the key properties of 2-(chloromethyl)-3,5,6-trimethylpyrazine?
2-(chloromethyl)-3,5,6-trimethylpyrazine has a molecular weight of 170.64 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,5,6-trimethylpyrazine is sourced from PubChem (CID 14637615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).