3-bromo-2-tert-butyl-5-methylpyrazine

C9H13BrN2 — CID 153298447

IUPAC3-bromo-2-tert-butyl-5-methylpyrazine
SMILESCc1cnc(C(C)(C)C)c(Br)n1
InChIInChI=1S/C9H13BrN2/c1-6-5-11-7(8(10)12-6)9(2,3)4/h5H,1-4H3
InChIKeyUPGPTOOJYZJZTC-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.85
Rot. Bonds

About 3-bromo-2-tert-butyl-5-methylpyrazine

3-bromo-2-tert-butyl-5-methylpyrazine (PubChem CID 153298447) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-bromo-2-tert-butyl-5-methylpyrazine.

Molecular Properties

Compound Name3-bromo-2-tert-butyl-5-methylpyrazine
PubChem CID153298447
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name3-bromo-2-tert-butyl-5-methylpyrazine
SMILESCc1cnc(C(C)(C)C)c(Br)n1
InChIInChI=1S/C9H13BrN2/c1-6-5-11-7(8(10)12-6)9(2,3)4/h5H,1-4H3
InChIKeyUPGPTOOJYZJZTC-UHFFFAOYSA-N
XLogP2.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butyl-5-methylpyrazine?
The IUPAC name of 3-bromo-2-tert-butyl-5-methylpyrazine (CID 153298447) is 3-bromo-2-tert-butyl-5-methylpyrazine.
What is the SMILES notation for 3-bromo-2-tert-butyl-5-methylpyrazine?
The canonical SMILES for 3-bromo-2-tert-butyl-5-methylpyrazine is Cc1cnc(C(C)(C)C)c(Br)n1.
What is the InChIKey of 3-bromo-2-tert-butyl-5-methylpyrazine?
The InChIKey is UPGPTOOJYZJZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-6-5-11-7(8(10)12-6)9(2,3)4/h5H,1-4H3.
What are the key properties of 3-bromo-2-tert-butyl-5-methylpyrazine?
3-bromo-2-tert-butyl-5-methylpyrazine has a molecular weight of 229.12 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-tert-butyl-5-methylpyrazine is sourced from PubChem (CID 153298447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).