2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine

C11H17BrN2 — CID 83065129

IUPAC2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine
SMILESCc1nccnc1C(C(C)C)C(C)Br
InChIInChI=1S/C11H17BrN2/c1-7(2)10(8(3)12)11-9(4)13-5-6-14-11/h5-8,10H,1-4H3
InChIKeyMVOBEUVWSBZSHA-UHFFFAOYSA-N
MW257.18 g/mol
LogP3.31
Rot. Bonds3

About 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine

2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine (PubChem CID 83065129) has the molecular formula C11H17BrN2 and a molecular weight of 257.18 g/mol. Its IUPAC name is 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine.

Molecular Properties

Compound Name2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine
PubChem CID83065129
Molecular FormulaC11H17BrN2
Molecular Weight257.18 g/mol
Exact Mass256.06
IUPAC Name2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine
SMILESCc1nccnc1C(C(C)C)C(C)Br
InChIInChI=1S/C11H17BrN2/c1-7(2)10(8(3)12)11-9(4)13-5-6-14-11/h5-8,10H,1-4H3
InChIKeyMVOBEUVWSBZSHA-UHFFFAOYSA-N
XLogP3.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 53.31
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-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine?
The IUPAC name of 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine (CID 83065129) is 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine.
What is the SMILES notation for 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine?
The canonical SMILES for 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine is Cc1nccnc1C(C(C)C)C(C)Br.
What is the InChIKey of 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine?
The InChIKey is MVOBEUVWSBZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-7(2)10(8(3)12)11-9(4)13-5-6-14-11/h5-8,10H,1-4H3.
What are the key properties of 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine?
2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine has a molecular weight of 257.18 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylpentan-3-yl)-3-methylpyrazine is sourced from PubChem (CID 83065129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).