2-chloro-3,6-dimethyl-5-pentylpyrazine

C11H17ClN2 — CID 87836959

IUPAC2-chloro-3,6-dimethyl-5-pentylpyrazine
SMILESCCCCCc1nc(C)c(Cl)nc1C
InChIInChI=1S/C11H17ClN2/c1-4-5-6-7-10-8(2)14-11(12)9(3)13-10/h4-7H2,1-3H3
InChIKeyLBOYWZJNERASTQ-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.48
Rot. Bonds4

About 2-chloro-3,6-dimethyl-5-pentylpyrazine

2-chloro-3,6-dimethyl-5-pentylpyrazine (PubChem CID 87836959) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-chloro-3,6-dimethyl-5-pentylpyrazine.

Molecular Properties

Compound Name2-chloro-3,6-dimethyl-5-pentylpyrazine
PubChem CID87836959
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-chloro-3,6-dimethyl-5-pentylpyrazine
SMILESCCCCCc1nc(C)c(Cl)nc1C
InChIInChI=1S/C11H17ClN2/c1-4-5-6-7-10-8(2)14-11(12)9(3)13-10/h4-7H2,1-3H3
InChIKeyLBOYWZJNERASTQ-UHFFFAOYSA-N
XLogP3.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.48
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-chloro-3,6-dimethyl-5-pentylpyrazine?
The IUPAC name of 2-chloro-3,6-dimethyl-5-pentylpyrazine (CID 87836959) is 2-chloro-3,6-dimethyl-5-pentylpyrazine.
What is the SMILES notation for 2-chloro-3,6-dimethyl-5-pentylpyrazine?
The canonical SMILES for 2-chloro-3,6-dimethyl-5-pentylpyrazine is CCCCCc1nc(C)c(Cl)nc1C.
What is the InChIKey of 2-chloro-3,6-dimethyl-5-pentylpyrazine?
The InChIKey is LBOYWZJNERASTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-4-5-6-7-10-8(2)14-11(12)9(3)13-10/h4-7H2,1-3H3.
What are the key properties of 2-chloro-3,6-dimethyl-5-pentylpyrazine?
2-chloro-3,6-dimethyl-5-pentylpyrazine has a molecular weight of 212.72 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,6-dimethyl-5-pentylpyrazine is sourced from PubChem (CID 87836959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).