2-(4-chlorobutyl)pyrazine

C8H11ClN2 — CID 54142215

IUPAC2-(4-chlorobutyl)pyrazine
SMILESClCCCCc1cnccn1
InChIInChI=1S/C8H11ClN2/c9-4-2-1-3-8-7-10-5-6-11-8/h5-7H,1-4H2
InChIKeyFMIWAPMJILRSKE-UHFFFAOYSA-N
MW170.64 g/mol
LogP2.04
Rot. Bonds4

About 2-(4-chlorobutyl)pyrazine

2-(4-chlorobutyl)pyrazine (PubChem CID 54142215) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 2-(4-chlorobutyl)pyrazine.

Molecular Properties

Compound Name2-(4-chlorobutyl)pyrazine
PubChem CID54142215
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name2-(4-chlorobutyl)pyrazine
SMILESClCCCCc1cnccn1
InChIInChI=1S/C8H11ClN2/c9-4-2-1-3-8-7-10-5-6-11-8/h5-7H,1-4H2
InChIKeyFMIWAPMJILRSKE-UHFFFAOYSA-N
XLogP2.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)pyrazine?
The IUPAC name of 2-(4-chlorobutyl)pyrazine (CID 54142215) is 2-(4-chlorobutyl)pyrazine.
What is the SMILES notation for 2-(4-chlorobutyl)pyrazine?
The canonical SMILES for 2-(4-chlorobutyl)pyrazine is ClCCCCc1cnccn1.
What is the InChIKey of 2-(4-chlorobutyl)pyrazine?
The InChIKey is FMIWAPMJILRSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c9-4-2-1-3-8-7-10-5-6-11-8/h5-7H,1-4H2.
What are the key properties of 2-(4-chlorobutyl)pyrazine?
2-(4-chlorobutyl)pyrazine has a molecular weight of 170.64 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)pyrazine is sourced from PubChem (CID 54142215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).