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

C8H12Cl2N2 — CID 90018259

IUPAC2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride
SMILESCc1nc(C)c(CCl)nc1C.Cl
InChIInChI=1S/C8H11ClN2.ClH/c1-5-6(2)11-8(4-9)7(3)10-5;/h4H2,1-3H3;1H
InChIKeyLCIONGSMCVJCOY-UHFFFAOYSA-N
MW207.10 g/mol
LogP2.56
Rot. Bonds1

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

2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride (PubChem CID 90018259) has the molecular formula C8H12Cl2N2 and a molecular weight of 207.10 g/mol. Its IUPAC name is 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride.

Molecular Properties

Compound Name2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride
PubChem CID90018259
Molecular FormulaC8H12Cl2N2
Molecular Weight207.10 g/mol
Exact Mass206.04
IUPAC Name2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride
SMILESCc1nc(C)c(CCl)nc1C.Cl
InChIInChI=1S/C8H11ClN2.ClH/c1-5-6(2)11-8(4-9)7(3)10-5;/h4H2,1-3H3;1H
InChIKeyLCIONGSMCVJCOY-UHFFFAOYSA-N
XLogP2.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride?
The IUPAC name of 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride (CID 90018259) is 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride.
What is the SMILES notation for 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride?
The canonical SMILES for 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride is Cc1nc(C)c(CCl)nc1C.Cl.
What is the InChIKey of 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride?
The InChIKey is LCIONGSMCVJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2.ClH/c1-5-6(2)11-8(4-9)7(3)10-5;/h4H2,1-3H3;1H.
What are the key properties of 2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride?
2-(chloromethyl)-3,5,6-trimethylpyrazine;hydrochloride has a molecular weight of 207.10 g/mol, XLogP of 2.56, 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;hydrochloride is sourced from PubChem (CID 90018259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).